Hi,
when I use the Materials Project API I got zero band gap for material mp-18732, while it is 2.724 eV on the website. Is there any bugs or special reasons?
Thanks.
PS: Here are my code
from mp_api.client import MPRester
API_KEY = "xxxxx"
with MPRester(API_KEY) as mpr:
docs = mpr.materials.summary.search(
material_ids = ["mp-18732"],
fields=["material_id", "formula_pretty", "symmetry", "band_gap"]
)
while it returns
MPDataDoc<SummaryDoc>(
formula_pretty='TiNiO3',
symmetry=SymmetryData(crystal_system=<CrystalSystem.trig: 'Trigonal'>, symbol='R-3', number=148, point_group='-3', symprec=0.1, angle_tolerance=5.0, version='2.5.0'),
material_id=MPID(mp-18732),
band_gap=0.0,
fields_not_requested=['builder_meta', 'nsites', 'elements', 'nelements', 'composition', 'composition_reduced', 'formula_anonymous', 'chemsys', 'volume', 'density', 'density_atomic', 'property_name', 'deprecated', 'deprecation_reasons', 'last_updated', 'origins', 'warnings', 'structure', 'task_ids', 'uncorrected_energy_per_atom', 'energy_per_atom', 'formation_energy_per_atom', 'energy_above_hull', 'is_stable', 'equilibrium_reaction_energy_per_atom', 'decomposes_to', 'xas', 'grain_boundaries', 'cbm', 'vbm', 'efermi', 'is_gap_direct', 'is_metal', 'es_source_calc_id', 'bandstructure', 'dos', 'dos_energy_up', 'dos_energy_down', 'is_magnetic', 'ordering', 'total_magnetization', 'total_magnetization_normalized_vol', 'total_magnetization_normalized_formula_units', 'num_magnetic_sites', 'num_unique_magnetic_sites', 'types_of_magnetic_species', 'bulk_modulus', 'shear_modulus', 'universal_anisotropy', 'homogeneous_poisson', 'e_total', 'e_ionic', 'e_electronic', 'n', 'e_ij_max', 'weighted_surface_energy_EV_PER_ANG2', 'weighted_surface_energy', 'weighted_work_function', 'surface_anisotropy', 'shape_factor', 'has_reconstructed', 'possible_species', 'has_props', 'theoretical', 'database_Ids']
)
