| pretty |
Pretty Formula |
TiO2 |
| stoichiometry |
Stoichiometry based on Pretty Formula |
AB2 |
| mpid |
Material project id |
mp-390 |
| bandgap_mp |
Bandgap from The Materials Project (eV) |
2.062 |
| bandgap |
Calculated Bandgap (eV) |
|
| cbm |
Conduction band minimum (eV) |
|
| vbm |
Valence band maximum (eV) |
|
| natoms |
Number of atoms |
6 |
| volume |
Volume of unit cell (Ang3) |
|
| mass |
Sum of atomic masses in unit cell (au) |
|
| diel_mp |
Dielectric constants form The Materials Project |
| | | | | 7.028 | -0.000 | 0.000 | | -0.000 | 7.028 | -0.000 | | 0.000 | -0.000 | 6.460 | |
| diel |
Dielectric constants |
| | | | | 7.107 | 0.000 | 0.000 | | 0.000 | 7.107 | 0.000 | | 0.000 | 0.000 | 6.420 | |
| pointgroup |
Point Group |
4/mmm |
| spacegroup |
Hermann Mauguin |
I4_1/amd (141) |
| negative_freq_Gamma |
Negative frequency in Gamma-point |
False |
| negative_freq_path |
Negative frequency in phonon dispersion |
True |
| dimensionality |
Dimensionality with Larsen method |
3D |
| dimensionality_fcdimen |
Dimensionality with FCDimen method |
Dimensionality not calculated |
| sc_size |
Supercell size used in phonon calculation |
[3, 3, 1] |
| mp_e_above_hull |
Energy Above Hull / Atom (eV) |
0.006 |
| exp_obs |
Experimentally observed Based on Materials project |
True |
| tags |
Tags from Materials project |
['Anatase', 'Anatase, nanocrystalline', 'Titanium oxide - anatase, nanocrystalline', 'Titanium dioxide', 'Titanium oxide - nanocrystalline', 'Titanium oxide'] |
| icsd |
ICSD ids |
['icsd-193267', 'icsd-96946', 'icsd-190785', 'icsd-154603', 'icsd-200392', 'icsd-94566', 'icsd-31064', 'icsd-189318', 'icsd-9853', 'icsd-154609', 'icsd-154610', 'icsd-76173', 'icsd-154601', 'icsd-184368', 'icsd-92363', 'icsd-193265', 'icsd-154607', 'icsd-9854', 'icsd-9855', 'icsd-202242', 'icsd-154608', 'icsd-44882', 'icsd-156838', 'icsd-154604', 'icsd-172914', 'icsd-154602', 'icsd-237000', 'icsd-93098', 'icsd-159910', 'icsd-9852', 'icsd-24276', 'icsd-202243', 'icsd-193271', 'icsd-63711', 'icsd-172916', 'icsd-161908', 'icsd-193269', 'icsd-183767'] |
| Refs |
References |
Phonon Database , Materials Project |
