| Structure info | |
|---|---|
| Layer group | pm2_1n |
| Layer group number | 32 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.018 |
| Heat of formation [eV/atom] | -1.985 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.823 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 32 |
| Layer group | pm2_1n |
| Space group number (bulk in AA-stacking) | 31 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Mo2O6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 26.683 |
| Thickness [Å] | 4.306 |
| Mo2O6 (2MoO3-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.99 |
| Energy above convex hull [eV/atom] | 0.02 |
| 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] | -0.23 |
| Cij (N/m) | xx | yy | xy |
| xx | 85.23 | 7.92 | -0.00 |
| yy | 6.86 | 18.56 | -0.00 |
| xy | 0.00 | 0.00 | 28.74 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 17.76 N/m |
| Eigenvalue 1 | 28.74 N/m |
| Eigenvalue 2 | 86.03 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.823 |
| Direct band gap (PBE) | 0.823 |
| Valence band maximum wrt. vacuum (PBE) | -7.379 |
| Conduction band minimum wrt. vacuum (PBE) | -6.556 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mo | 2.65 |
| 1 | Mo | 2.65 |
| 2 | O | -0.98 |
| 3 | O | -0.98 |
| 4 | O | -0.98 |
| 5 | O | -0.98 |
| 6 | O | -0.70 |
| 7 | O | -0.70 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MoO3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Mo2O6 |
| Reduced formula | MoO3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 26.683 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/MoO3/Mo2O6-6fb74c0aed80 |
| Old uid | Mo2O6-725d69771479 |
| Space group (bulk in AA-stacking) | Pmn2_1 |
| Space group number (bulk in AA-stacking) | 31 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 32 |
| Layer group | pm2_1n |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.306 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.823 |
| Direct band gap (PBE) [eV] | 0.823 |
| gap_dir_nosoc | 0.826 |
| Vacuum level [eV] | 2.293 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.967 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -7.379 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -6.556 |
| minhessianeig | -0.235 |
| Dynamically stable | No |
| Energy [eV] | -69.030 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.018 |
| Heat of formation [eV/atom] | -1.985 |
