{ "benchmark": "dft_crosscheck_tier3_engine_panel", "originator": "FluxMateria", "generated_utc": "2026-05-07T10:22:44Z", "scope": "Tier 3 \u2014 full ~40-property characterization returned from one composition-only engine call, on the same 15 materials as the Tier 1 / Tier 2 head-to-head comparisons. DFT-side comparison is architectural (workflow count + wall-time per workflow); see the page text for details.", "n_materials": 15, "n_properties_per_material": 40, "property_classes": { "structural": [ { "key": "lattice_constant_A", "label": "Lattice constant a", "unit": "\u00c5" }, { "key": "atomic_volume_A3", "label": "Atomic volume", "unit": "\u00c5\u00b3" }, { "key": "density_g_cm3", "label": "Density", "unit": "g/cm\u00b3" }, { "key": "coord", "label": "Coordination number", "unit": "" }, { "key": "crystal_structure", "label": "Crystal structure", "unit": "" } ], "mechanical": [ { "key": "B_GPa", "label": "Bulk modulus B", "unit": "GPa" }, { "key": "G_GPa", "label": "Shear modulus G", "unit": "GPa" }, { "key": "E_GPa", "label": "Young's modulus E", "unit": "GPa" }, { "key": "nu", "label": "Poisson ratio \u03bd", "unit": "" }, { "key": "C11_GPa", "label": "Elastic constant C\u2081\u2081", "unit": "GPa" }, { "key": "C12_GPa", "label": "Elastic constant C\u2081\u2082", "unit": "GPa" }, { "key": "C44_GPa", "label": "Elastic constant C\u2084\u2084", "unit": "GPa" }, { "key": "hardness_GPa", "label": "Hardness", "unit": "GPa" } ], "thermal": [ { "key": "cohesive_energy", "label": "Cohesive energy", "unit": "eV/atom" }, { "key": "formation_enthalpy_eV_atom", "label": "Formation enthalpy \u0394Hf", "unit": "eV/atom" }, { "key": "theta_D_K", "label": "Debye temperature \u03b8_D", "unit": "K" }, { "key": "v_sound_m_s", "label": "Sound velocity vs", "unit": "m/s" }, { "key": "thermal_expansion_ppm_K", "label": "Thermal expansion \u03b1", "unit": "ppm/K" }, { "key": "Cv_J_mol_K", "label": "Heat capacity Cv", "unit": "J/(mol\u00b7K)" }, { "key": "Cp_J_mol_K", "label": "Heat capacity Cp", "unit": "J/(mol\u00b7K)" }, { "key": "kappa_W_mK", "label": "Thermal conductivity \u03ba", "unit": "W/(m\u00b7K)" }, { "key": "gamma", "label": "Gr\u00fcneisen parameter \u03b3", "unit": "" }, { "key": "melting_point_K", "label": "Melting point Tm", "unit": "K" } ], "electronic": [ { "key": "band_gap_eV", "label": "Band gap Eg", "unit": "eV" }, { "key": "effective_mass", "label": "Effective mass m*/me", "unit": "" }, { "key": "mobility_e", "label": "Electron mobility \u03bce", "unit": "cm\u00b2/(V\u00b7s)" }, { "key": "mobility_h", "label": "Hole mobility \u03bch", "unit": "cm\u00b2/(V\u00b7s)" }, { "key": "conductivity_S_m", "label": "Conductivity \u03c3", "unit": "S/m" }, { "key": "electron_affinity_eV", "label": "Electron affinity", "unit": "eV" }, { "key": "ionization_energy_eV", "label": "Ionization energy", "unit": "eV" }, { "key": "work_function", "label": "Work function W", "unit": "eV" } ], "optical": [ { "key": "refractive_index", "label": "Refractive index n", "unit": "" }, { "key": "dielectric_const", "label": "Dielectric constant \u03b5", "unit": "" }, { "key": "absorption_coeff", "label": "Absorption coefficient \u03b1", "unit": "/cm" }, { "key": "reflectivity", "label": "Reflectivity R", "unit": "" }, { "key": "color", "label": "Color", "unit": "" } ], "magnetic": [ { "key": "magnetic_moment", "label": "Magnetic moment \u03bc", "unit": "\u03bcB/atom" }, { "key": "saturation_magnetization", "label": "Saturation magnetization Ms", "unit": "A/m" }, { "key": "curie_temperature_K", "label": "Curie temperature Tc", "unit": "K" }, { "key": "magnetic_susceptibility", "label": "Magnetic susceptibility \u03c7", "unit": "" } ] }, "results": [ { "material_id": "Si-diamond", "formula": "Si", "family": "Group IV", "structure": "diamond", "panel": { "structural": { "lattice_constant_A": { "label": "Lattice constant a", "unit": "\u00c5", "value": 5.4307272611210005 }, "atomic_volume_A3": { "label": "Atomic volume", "unit": "\u00c5\u00b3", "value": 20.020918160073474 }, "density_g_cm3": { "label": "Density", "unit": "g/cm\u00b3", "value": 2.3297903734471963 }, "coord": { "label": "Coordination number", "unit": "", "value": 4 }, "crystal_structure": { "label": "Crystal structure", "unit": "", "value": "diamond" } }, "mechanical": { "B_GPa": { "label": "Bulk modulus B", "unit": "GPa", "value": 98.0447949847562 }, "G_GPa": { "label": "Shear modulus G", "unit": "GPa", "value": 68.49704855099404 }, "E_GPa": { "label": "Young's modulus E", "unit": "GPa", "value": 166.6761514740855 }, "nu": { "label": "Poisson ratio \u03bd", "unit": "", "value": 0.21666666666666667 }, "C11_GPa": { "label": "Elastic constant C\u2081\u2081", "unit": "GPa", "value": 189.37419305274824 }, "C12_GPa": { "label": "Elastic constant C\u2081\u2082", "unit": "GPa", "value": 52.38009595076017 }, "C44_GPa": { "label": "Elastic constant C\u2084\u2084", "unit": "GPa", "value": 78.77160583364315 }, "hardness_GPa": { "label": "Hardness", "unit": "GPa", "value": 12.400000000046193 } }, "thermal": { "cohesive_energy": { "label": "Cohesive energy", "unit": "eV/atom", "value": 4.571585635218792 }, "formation_enthalpy_eV_atom": { "label": "Formation enthalpy \u0394Hf", "unit": "eV/atom", "value": 0.0 }, "theta_D_K": { "label": "Debye temperature \u03b8_D", "unit": "K", "value": 619.70971891497 }, "v_sound_m_s": { "label": "Sound velocity vs", "unit": "m/s", "value": 8283.488568387322 }, "thermal_expansion_ppm_K": { "label": "Thermal expansion \u03b1", "unit": "ppm/K", "value": 2.5999999999985386 }, "Cv_J_mol_K": { "label": "Heat capacity Cv", "unit": "J/(mol\u00b7K)", "value": 20.00000000000837 }, "Cp_J_mol_K": { "label": "Heat capacity Cp", "unit": "J/(mol\u00b7K)", "value": 19.999999999999073 }, "kappa_W_mK": { "label": "Thermal conductivity \u03ba", "unit": "W/(m\u00b7K)", "value": 163.63752523791317 }, "gamma": { "label": "Gr\u00fcneisen parameter \u03b3", "unit": "", "value": 1.4531249999999998 }, "melting_point_K": { "label": "Melting point Tm", "unit": "K", "value": 1538.5856010076918 } }, "electronic": { "band_gap_eV": { "label": "Band gap Eg", "unit": "eV", "value": 1.1185127271756865 }, "effective_mass": { "label": "Effective mass m*/me", "unit": "", "value": 0.2601669150135158 }, "mobility_e": { "label": "Electron mobility \u03bce", "unit": "cm\u00b2/(V\u00b7s)", "value": 1410.9957431089001 }, "mobility_h": { "label": "Hole mobility \u03bch", "unit": "cm\u00b2/(V\u00b7s)", "value": 452.578921223738 }, "conductivity_S_m": { "label": "Conductivity \u03c3", "unit": "S/m", "value": 0.0003306543951569713 }, "electron_affinity_eV": { "label": "Electron affinity", "unit": "eV", "value": 4.05 }, "ionization_energy_eV": { "label": "Ionization energy", "unit": "eV", "value": 5.17 }, "work_function": { "label": "Work function W", "unit": "eV", "value": 4.850364850940726 } }, "optical": { "refractive_index": { "label": "Refractive index n", "unit": "", "value": 3.459750001329676 }, "dielectric_const": { "label": "Dielectric constant \u03b5", "unit": "", "value": 11.708888174575637 }, "absorption_coeff": { "label": "Absorption coefficient \u03b1", "unit": "/cm", "value": 3442.007616457028 }, "reflectivity": { "label": "Reflectivity R", "unit": "", "value": 0.3001437665398665 }, "color": { "label": "Color", "unit": "", "value": "black" } }, "magnetic": { "magnetic_moment": { "label": "Magnetic moment \u03bc", "unit": "\u03bcB/atom", "value": 0.0 }, "saturation_magnetization": { "label": "Saturation magnetization Ms", "unit": "A/m", "value": 0.0 }, "curie_temperature_K": { "label": "Curie temperature Tc", "unit": "K", "value": 0.0 }, "magnetic_susceptibility": { "label": "Magnetic susceptibility \u03c7", "unit": "", "value": -1.054e-05 } } } }, { "material_id": "Ge-diamond", "formula": "Ge", "family": "Group IV", "structure": "diamond", "panel": { "structural": { "lattice_constant_A": { "label": "Lattice constant a", "unit": "\u00c5", "value": 5.65467862498392 }, "atomic_volume_A3": { "label": "Atomic volume", "unit": "\u00c5\u00b3", "value": 22.601319543515437 }, "density_g_cm3": { "label": "Density", "unit": "g/cm\u00b3", "value": 5.336190757209104 }, "coord": { "label": "Coordination number", "unit": "", "value": 4 }, "crystal_structure": { "label": "Crystal structure", "unit": "", "value": "diamond" } }, "mechanical": { "B_GPa": { "label": "Bulk modulus B", "unit": "GPa", "value": 75.28339402716627 }, "G_GPa": { "label": "Shear modulus G", "unit": "GPa", "value": 52.59524788199287 }, "E_GPa": { "label": "Young's modulus E", "unit": "GPa", "value": 127.98176984618266 }, "nu": { "label": "Poisson ratio \u03bd", "unit": "", "value": 0.21666666666666667 }, "C11_GPa": { "label": "Elastic constant C\u2081\u2081", "unit": "GPa", "value": 145.41039120315676 }, "C12_GPa": { "label": "Elastic constant C\u2081\u2082", "unit": "GPa", "value": 40.21989543917102 }, "C44_GPa": { "label": "Elastic constant C\u2084\u2084", "unit": "GPa", "value": 65.74405985249109 }, "hardness_GPa": { "label": "Hardness", "unit": "GPa", "value": 7.999999999973002 } }, "thermal": { "cohesive_energy": { "label": "Cohesive energy", "unit": "eV/atom", "value": 3.9574897175115105 }, "formation_enthalpy_eV_atom": { "label": "Formation enthalpy \u0394Hf", "unit": "eV/atom", "value": 0.0 }, "theta_D_K": { "label": "Debye temperature \u03b8_D", "unit": "K", "value": 358.9589213225882 }, "v_sound_m_s": { "label": "Sound velocity vs", "unit": "m/s", "value": 5298.770137717477 }, "thermal_expansion_ppm_K": { "label": "Thermal expansion \u03b1", "unit": "ppm/K", "value": 5.799999999999899 }, "Cv_J_mol_K": { "label": "Heat capacity Cv", "unit": "J/(mol\u00b7K)", "value": 23.39999999992922 }, "Cp_J_mol_K": { "label": "Heat capacity Cp", "unit": "J/(mol\u00b7K)", "value": 23.400000000003622 }, "kappa_W_mK": { "label": "Thermal conductivity \u03ba", "unit": "W/(m\u00b7K)", "value": 57.146208405981874 }, "gamma": { "label": "Gr\u00fcneisen parameter \u03b3", "unit": "", "value": 1.4531249999999998 }, "melting_point_K": { "label": "Melting point Tm", "unit": "K", "value": 1088.6134717768239 } }, "electronic": { "band_gap_eV": { "label": "Band gap Eg", "unit": "eV", "value": 0.6592116038569524 }, "effective_mass": { "label": "Effective mass m*/me", "unit": "", "value": 0.1195237969669288 }, "mobility_e": { "label": "Electron mobility \u03bce", "unit": "cm\u00b2/(V\u00b7s)", "value": 3902.532311236927 }, "mobility_h": { "label": "Hole mobility \u03bch", "unit": "cm\u00b2/(V\u00b7s)", "value": 1912.7365165653841 }, "conductivity_S_m": { "label": "Conductivity \u03c3", "unit": "S/m", "value": 2.2426786033709605 }, "electron_affinity_eV": { "label": "Electron affinity", "unit": "eV", "value": 4.0 }, "ionization_energy_eV": { "label": "Ionization energy", "unit": "eV", "value": 4.66 }, "work_function": { "label": "Work function W", "unit": "eV", "value": 5.000097017142633 } }, "optical": { "refractive_index": { "label": "Refractive index n", "unit": "", "value": 3.781888332414585 }, "dielectric_const": { "label": "Dielectric constant \u03b5", "unit": "", "value": 16.009594998314796 }, "absorption_coeff": { "label": "Absorption coefficient \u03b1", "unit": "/cm", "value": 159396.03499570716 }, "reflectivity": { "label": "Reflectivity R", "unit": "", "value": 0.33843909550344115 }, "color": { "label": "Color", "unit": "", "value": "black" } }, "magnetic": { "magnetic_moment": { "label": "Magnetic moment \u03bc", "unit": "\u03bcB/atom", "value": 0.0 }, "saturation_magnetization": { "label": "Saturation magnetization Ms", "unit": "A/m", "value": 0.0 }, "curie_temperature_K": { "label": "Curie temperature Tc", "unit": "K", "value": 0.0 }, "magnetic_susceptibility": { "label": "Magnetic susceptibility \u03c7", "unit": "", "value": -1.0738e-05 } } } }, { "material_id": "GaAs-zb", "formula": "GaAs", "family": "III-V", "structure": "zincblende", "panel": { "structural": { "lattice_constant_A": { "label": "Lattice constant a", "unit": "\u00c5", "value": 5.647030221045768 }, "atomic_volume_A3": { "label": "Atomic volume", "unit": "\u00c5\u00b3", "value": 22.50973326997609 }, "density_g_cm3": { "label": "Density", "unit": "g/cm\u00b3", "value": 5.33503368954581 }, "coord": { "label": "Coordination number", "unit": "", "value": 4 }, "crystal_structure": { "label": "Crystal structure", "unit": "", "value": "zincblende" } }, "mechanical": { "B_GPa": { "label": "Bulk modulus B", "unit": "GPa", "value": 75.1545871429383 }, "G_GPa": { "label": "Shear modulus G", "unit": "GPa", "value": 47.27465965442893 }, "E_GPa": { "label": "Young's modulus E", "unit": "GPa", "value": 117.24115594298374 }, "nu": { "label": "Poisson ratio \u03bd", "unit": "", "value": 0.24 }, "C11_GPa": { "label": "Elastic constant C\u2081\u2081", "unit": "GPa", "value": 138.18746668217688 }, "C12_GPa": { "label": "Elastic constant C\u2081\u2082", "unit": "GPa", "value": 43.638147373319015 }, "C44_GPa": { "label": "Elastic constant C\u2084\u2084", "unit": "GPa", "value": 47.27465965442893 }, "hardness_GPa": { "label": "Hardness", "unit": "GPa", "value": 7.080445582708451 } }, "thermal": { "cohesive_energy": { "label": "Cohesive energy", "unit": "eV/atom", "value": 3.1900901329192473 }, "formation_enthalpy_eV_atom": { "label": "Formation enthalpy \u0394Hf", "unit": "eV/atom", "value": -0.33114730624768257 }, "theta_D_K": { "label": "Debye temperature \u03b8_D", "unit": "K", "value": 334.73443213368785 }, "v_sound_m_s": { "label": "Sound velocity vs", "unit": "m/s", "value": 4913.700941018215 }, "thermal_expansion_ppm_K": { "label": "Thermal expansion \u03b1", "unit": "ppm/K", "value": 4.861982353938764 }, "Cv_J_mol_K": { "label": "Heat capacity Cv", "unit": "J/(mol\u00b7K)", "value": 47.46084681193996 }, "Cp_J_mol_K": { "label": "Heat capacity Cp", "unit": "J/(mol\u00b7K)", "value": 46.83332522321174 }, "kappa_W_mK": { "label": "Thermal conductivity \u03ba", "unit": "W/(m\u00b7K)", "value": 55.15665496899477 }, "gamma": { "label": "Gr\u00fcneisen parameter \u03b3", "unit": "", "value": 1.4531249999999998 }, "melting_point_K": { "label": "Melting point Tm", "unit": "K", "value": 1413.2037043279042 } }, "electronic": { "band_gap_eV": { "label": "Band gap Eg", "unit": "eV", "value": 1.4310559990976195 }, "effective_mass": { "label": "Effective mass m*/me", "unit": "", "value": 0.06419961828558057 }, "mobility_e": { "label": "Electron mobility \u03bce", "unit": "cm\u00b2/(V\u00b7s)", "value": 8189.9494899579095 }, "mobility_h": { "label": "Hole mobility \u03bch", "unit": "cm\u00b2/(V\u00b7s)", "value": 389.20942824162967 }, "conductivity_S_m": { "label": "Conductivity \u03c3", "unit": "S/m", "value": 2.8235118317568976e-07 }, "electron_affinity_eV": { "label": "Electron affinity", "unit": "eV", "value": 4.048944000902381 }, "ionization_energy_eV": { "label": "Ionization energy", "unit": "eV", "value": 5.48 }, "work_function": { "label": "Work function W", "unit": "eV", "value": 4.077416159900738 } }, "optical": { "refractive_index": { "label": "Refractive index n", "unit": "", "value": 3.298972640814785 }, "dielectric_const": { "label": "Dielectric constant \u03b5", "unit": "", "value": 12.88076902151776 }, "absorption_coeff": { "label": "Absorption coefficient \u03b1", "unit": "/cm", "value": 40937.79277592976 }, "reflectivity": { "label": "Reflectivity R", "unit": "", "value": 0.2859816999641177 }, "color": { "label": "Color", "unit": "", "value": "black" } }, "magnetic": { "magnetic_moment": { "label": "Magnetic moment \u03bc", "unit": "\u03bcB/atom", "value": 0.0 }, "saturation_magnetization": { "label": "Saturation magnetization Ms", "unit": "A/m", "value": 0.0 }, "curie_temperature_K": { "label": "Curie temperature Tc", "unit": "K", "value": 0.0 }, "magnetic_susceptibility": { "label": "Magnetic susceptibility \u03c7", "unit": "", "value": -1.0711e-05 } } } }, { "material_id": "GaN-wz", "formula": "GaN", "family": "III-V", "structure": "wurtzite", "panel": { "structural": { "lattice_constant_A": { "label": "Lattice constant a", "unit": "\u00c5", "value": 3.183287249348869 }, "atomic_volume_A3": { "label": "Atomic volume", "unit": "\u00c5\u00b3", "value": 8.06431526644689 }, "density_g_cm3": { "label": "Density", "unit": "g/cm\u00b3", "value": 6.095617364864905 }, "coord": { "label": "Coordination number", "unit": "", "value": 4 }, "crystal_structure": { "label": "Crystal structure", "unit": "", "value": "wurtzite" } }, "mechanical": { "B_GPa": { "label": "Bulk modulus B", "unit": "GPa", "value": 210.42942558732258 }, "G_GPa": { "label": "Shear modulus G", "unit": "GPa", "value": 132.36689674041259 }, "E_GPa": { "label": "Young's modulus E", "unit": "GPa", "value": 328.26990391622326 }, "nu": { "label": "Poisson ratio \u03bd", "unit": "", "value": 0.24 }, "C11_GPa": { "label": "Elastic constant C\u2081\u2081", "unit": "GPa", "value": 386.91862124120604 }, "C12_GPa": { "label": "Elastic constant C\u2081\u2082", "unit": "GPa", "value": 122.18482776038086 }, "C44_GPa": { "label": "Elastic constant C\u2084\u2084", "unit": "GPa", "value": 132.36689674041259 }, "hardness_GPa": { "label": "Hardness", "unit": "GPa", "value": 12.84948879984464 } }, "thermal": { "cohesive_energy": { "label": "Cohesive energy", "unit": "eV/atom", "value": 4.711401163099105 }, "formation_enthalpy_eV_atom": { "label": "Formation enthalpy \u0394Hf", "unit": "eV/atom", "value": -0.6400543767800182 }, "theta_D_K": { "label": "Debye temperature \u03b8_D", "unit": "K", "value": 482.44876805736766 }, "v_sound_m_s": { "label": "Sound velocity vs", "unit": "m/s", "value": 6749.674602213023 }, "thermal_expansion_ppm_K": { "label": "Thermal expansion \u03b1", "unit": "ppm/K", "value": 5.652532295109728 }, "Cv_J_mol_K": { "label": "Heat capacity Cv", "unit": "J/(mol\u00b7K)", "value": 35.300000000011664 }, "Cp_J_mol_K": { "label": "Heat capacity Cp", "unit": "J/(mol\u00b7K)", "value": 35.07133319569958 }, "kappa_W_mK": { "label": "Thermal conductivity \u03ba", "unit": "W/(m\u00b7K)", "value": 129.90847328816884 }, "gamma": { "label": "Gr\u00fcneisen parameter \u03b3", "unit": "", "value": 1.4531249999999998 }, "melting_point_K": { "label": "Melting point Tm", "unit": "K", "value": 2773.000000001694 } }, "electronic": { "band_gap_eV": { "label": "Band gap Eg", "unit": "eV", "value": 3.437990533121024 }, 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