| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.058 |
| Heat of formation [eV/atom] | -0.988 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.525 |
| Band gap (HSE06) [eV] | 1.834 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | K4O2 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 29.590 |
| Thickness [Å] | 2.323 |
| O2K4 (2OK2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.99 |
| Energy above convex hull [eV/atom] | 0.06 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 21.07 | 5.37 | 1.56 |
| yy | 5.54 | 20.88 | 1.56 |
| xy | -0.00 | 0.00 | 15.54 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 15.52 N/m |
| Eigenvalue 1 | 15.54 N/m |
| Eigenvalue 2 | 26.43 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.525 |
| Direct band gap (PBE) | 0.525 |
| Valence band maximum wrt. vacuum (PBE) | -1.733 |
| Conduction band minimum wrt. vacuum (PBE) | -1.208 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.834 |
| Direct band gap (HSE06) | 1.834 |
| Valence band maximum wrt. vacuum (HSE06) | -2.960 |
| Conduction band minimum wrt. vacuum (HSE06) | -1.126 |
| ZKij | ux | uy | uz |
| Px | 1.04 | -0.00 | -0.00 |
| Py | -0.00 | 1.04 | -0.00 |
| Pz | 0.00 | 0.00 | 0.15 |
| ZKij | ux | uy | uz |
| Px | 1.04 | -0.00 | -0.00 |
| Py | -0.00 | 1.04 | -0.00 |
| Pz | 0.00 | 0.00 | 0.15 |
| ZOij | ux | uy | uz |
| Px | -2.08 | -0.00 | 0.00 |
| Py | -0.00 | -2.08 | 0.00 |
| Pz | 0.00 | -0.00 | -0.29 |
| ZKij | ux | uy | uz |
| Px | 1.04 | 0.00 | 0.00 |
| Py | 0.00 | 1.04 | -0.00 |
| Pz | -0.00 | 0.00 | 0.15 |
| ZKij | ux | uy | uz |
| Px | 1.04 | 0.00 | 0.00 |
| Py | 0.00 | 1.04 | -0.00 |
| Pz | -0.00 | 0.00 | 0.15 |
| ZOij | ux | uy | uz |
| Px | -2.08 | -0.00 | 0.00 |
| Py | -0.00 | -2.08 | 0.00 |
| Pz | -0.00 | -0.00 | -0.29 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | K | 0.73 |
| 1 | K | 0.73 |
| 2 | K | 0.73 |
| 3 | K | 0.73 |
| 4 | O | -1.45 |
| 5 | O | -1.45 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.453 |
| Interband polarizability (y) [Å] | 1.452 |
| Interband polarizability (z) [Å] | 0.408 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2OK2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | K4O2 |
| Reduced formula | K2O |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 29.590 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/OK2/O2K4-e207f81db921 |
| Old uid | O2K4-e6e3885b576c |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.323 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.525 |
| Direct band gap (PBE) [eV] | 0.525 |
| gap_dir_nosoc | 0.526 |
| Vacuum level [eV] | 1.233 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -1.471 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -1.733 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -1.208 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.834 |
| Direct band gap (HSE06) [eV] | 1.834 |
| Fermi level wrt. vacuum (HSE) [eV] | -2.043 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -2.960 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -1.126 |
| Interband polarizability (x) [Å] | 1.453 |
| Interband polarizability (y) [Å] | 1.452 |
| Interband polarizability (z) [Å] | 0.408 |
| Energy [eV] | -21.057 |
| 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] | 0.058 |
| Heat of formation [eV/atom] | -0.988 |
