| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.537 |
| Heat of formation [eV/atom] | -1.470 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | MoO2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.106 |
| Thickness [Å] | 1.782 |
| MoO2 (1MoO2-3) | |
|---|---|
| Heat of formation [eV/atom] | -1.47 |
| Energy above convex hull [eV/atom] | 0.54 |
| Monolayers from C2DB | |
|---|---|
| Mo2O6 (2MoO3-1) | -2.00 eV/atom |
| Mo2O6 (2MoO3-2) | -1.99 eV/atom |
| MoO2 (1MoO2-1) | -1.98 eV/atom |
| Mo2O4 (2MoO2-1) | -1.82 eV/atom |
| Mo2O5 (1Mo2O5-1) | -1.75 eV/atom |
| MoO2 (1MoO2-2) | -1.67 eV/atom |
| MoO2, (1MoO2-3) | -1.47 eV/atom |
| Mo2O2 (2MoO-1) | -1.08 eV/atom |
| Mo2O2 (2MoO-2) | -0.79 eV/atom |
| Mo2O2 (2MoO-3) | -0.53 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.20 |
| Cij (N/m) | xx | yy | xy |
| xx | 77.13 | 4.37 | 0.00 |
| yy | 4.37 | 77.13 | 0.00 |
| xy | 0.00 | 0.00 | 10.62 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 10.62 N/m |
| Eigenvalue 1 | 72.76 N/m |
| Eigenvalue 2 | 81.50 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.509 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 2.01 |
| 1 | O | -1.00 |
| 2 | O | -1.00 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 12.227 |
| Interband polarizability (y) [Å] | 12.174 |
| Interband polarizability (z) [Å] | 0.214 |
| Plasma frequency (x) [eV Å0.5] | 8.535 |
| Plasma frequency (y) [eV Å0.5] | 8.536 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MoO2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MoO2 |
| Reduced formula | MoO2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.106 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MoO2/MoO2-c5a85cee1f58 |
| Old uid | MoO2-c5a85cee1f58 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 1.782 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.370 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.509 |
| minhessianeig | -0.199 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 12.227 |
| Interband polarizability (y) [Å] | 12.174 |
| Interband polarizability (z) [Å] | 0.214 |
| Plasma frequency (x) [eV Å0.5] | 8.535 |
| Plasma frequency (y) [eV Å0.5] | 8.536 |
| Energy [eV] | -25.862 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.537 |
| Heat of formation [eV/atom] | -1.470 |
