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 | O2K4 |
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] | |
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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 | |
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Unique ID | 2OK2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | O2K4 |
Reduced formula | OK2 |
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 |
topology | Not checked |
Energy above convex hull [eV/atom] | 0.058 |
Heat of formation [eV/atom] | -0.988 |