Ba2Li2Sb2
| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.889 | 0.000 | 0.000 | True |
| 2 | -2.445 | 4.234 | 0.000 | True |
| 3 | 0.000 | 0.000 | 8.982 | True |
| Lengths: | 4.889 | 4.889 | 8.982 |
| Angles: | 90.000 | 90.000 | 120.000 |
| ZLiij | Ux | Uy | Uz | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Px | 0.97 | -0.00 | 0.00 | |||||||||||
| Py | 0.00 | 0.97 | 0.00 | |||||||||||
| Pz | 0.00 | 0.00 | 0.84 |
| ZSbij | Ux | Uy | Uz | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Px | -3.87 | 0.00 | 0.00 | |||||||||||
| Py | -0.00 | -3.87 | 0.00 | |||||||||||
| Pz | 0.00 | 0.00 | -4.64 |
| ZBaij | Ux | Uy | Uz |
|---|---|---|---|
| Px | 2.89 | -0.00 | 0.00 |
| Py | -0.00 | 2.89 | 0.00 |
| Pz | 0.00 | 0.00 | 3.80 |
| Key | Description | |||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| pretty | Pretty Formula | BaLiSb | ||||||||||||
| stoichiometry | Stoichiometry based on Pretty Formula | ABC | ||||||||||||
| mpid | Material project id | mp-10485 | ||||||||||||
| bandgap_mp | Bandgap from The Materials Project (eV) | 0.695 | ||||||||||||
| 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 |
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| diel | Dielectric constants |
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| pointgroup | Point Group | 6/mmm | ||||||||||||
| spacegroup | Hermann Mauguin | P6_3/mmc (194) | ||||||||||||
| negative_freq_Gamma | Negative frequency in Gamma-point | False | ||||||||||||
| negative_freq_path | Negative frequency in phonon dispersion | False | ||||||||||||
| dimensionality | Dimensionality with Larsen method | 3D | ||||||||||||
| dimensionality_fcdimen | Dimensionality with FCDimen method | ['3D', '3D', '3D'] | ||||||||||||
| sc_size | Supercell size used in phonon calculation | [3, 3, 2] | ||||||||||||
| mp_e_above_hull | Energy Above Hull / Atom (eV) | 0.0 | ||||||||||||
| exp_obs | Experimentally observed Based on Materials project | True | ||||||||||||
| tags | Tags from Materials project | ['Lithium barium antimonide'] | ||||||||||||
| icsd | ICSD ids | ['icsd-280574'] | ||||||||||||
| Refs | References | Phonon Database , Materials Project |
