Structure info | |
---|---|
Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.979 |
Heat of formation [eV/atom] | -0.526 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
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Formula | Mo2O2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 12.564 |
Thickness [Å] | 2.518 |
Mo2O2 (2MoO-3) | |
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Heat of formation [eV/atom] | -0.53 |
Energy above convex hull [eV/atom] | 0.98 |
Monolayers from C2DB | |
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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] | -2.06 |
Cij (N/m) | xx | yy | xy |
xx | 84.07 | 176.70 | -0.00 |
yy | 176.70 | 84.07 | -0.00 |
xy | 0.00 | 0.00 | 202.79 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -92.63 N/m |
Eigenvalue 1 | 202.79 N/m |
Eigenvalue 2 | 260.78 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.048 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Mo | 1.02 |
1 | Mo | 1.02 |
2 | O | -1.02 |
3 | O | -1.02 |
Properties | |
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Interband polarizability (x) [Å] | 8.972 |
Interband polarizability (y) [Å] | 9.130 |
Interband polarizability (z) [Å] | 0.541 |
Plasma frequency (x) [eV Å0.5] | 9.806 |
Plasma frequency (y) [eV Å0.5] | 9.822 |
Miscellaneous details | |
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Unique ID | 2MoO-3 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Mo2O2 |
Reduced formula | MoO |
Stoichiometry | AB |
Unit cell area [Å2] | 12.564 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/MoO/Mo2O2-7193bb54ea3c |
Old uid | Mo2O2-7193bb54ea3c |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 2.518 |
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] | 3.557 |
Fermi level wrt. vacuum (PBE) [eV] | -5.048 |
minhessianeig | -2.059 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 8.972 |
Interband polarizability (y) [Å] | 9.130 |
Interband polarizability (z) [Å] | 0.541 |
Plasma frequency (x) [eV Å0.5] | 9.806 |
Plasma frequency (y) [eV Å0.5] | 9.822 |
Energy [eV] | -34.758 |
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] | 0.979 |
Heat of formation [eV/atom] | -0.526 |