Structure info | |
---|---|
Layer group | pmmn |
Layer group number | 46 |
Structure origin | Wang23 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.095 |
Heat of formation [eV/atom] | -0.951 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.608 |
Band gap (HSE06) [eV] | 1.917 |
Symmetries | |
---|---|
2D Bravais type | Rectangular (op) |
Layer group number | 46 |
Layer group | pmmn |
Space group number (bulk in AA-stacking) | 59 |
Space group (bulk in AA-stacking) | Pmmn |
Point group | mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | O2K4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 28.279 |
Thickness [Å] | 2.506 |
O2K4 (2OK2-2) | |
---|---|
Heat of formation [eV/atom] | -0.95 |
Energy above convex hull [eV/atom] | 0.10 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 16.31 | 7.23 | -0.54 |
yy | 7.48 | 16.47 | 0.08 |
xy | -0.56 | 0.16 | 20.33 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 9.02 N/m |
Eigenvalue 1 | 20.33 N/m |
Eigenvalue 2 | 23.77 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.608 |
Direct band gap (PBE) | 0.608 |
Valence band maximum wrt. vacuum (PBE) | -1.922 |
Conduction band minimum wrt. vacuum (PBE) | -1.314 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 1.917 |
Direct band gap (HSE06) | 1.951 |
Valence band maximum wrt. vacuum (HSE06) | -3.136 |
Conduction band minimum wrt. vacuum (HSE06) | -1.218 |
ZKij | ux | uy | uz |
Px | 1.02 | -0.03 | 0.12 |
Py | -0.03 | 1.02 | 0.12 |
Pz | 0.08 | 0.08 | 0.23 |
ZKij | ux | uy | uz |
Px | 1.02 | -0.03 | 0.12 |
Py | -0.03 | 1.02 | 0.12 |
Pz | 0.08 | 0.08 | 0.23 |
ZOij | ux | uy | uz |
Px | -2.05 | 0.07 | 0.00 |
Py | 0.07 | -2.04 | 0.00 |
Pz | 0.00 | -0.00 | -0.45 |
ZKij | ux | uy | uz |
Px | 1.02 | -0.03 | -0.12 |
Py | -0.03 | 1.02 | -0.12 |
Pz | -0.08 | -0.08 | 0.23 |
ZKij | ux | uy | uz |
Px | 1.02 | -0.03 | -0.12 |
Py | -0.03 | 1.02 | -0.12 |
Pz | -0.08 | -0.08 | 0.23 |
ZOij | ux | uy | uz |
Px | -2.05 | 0.07 | -0.00 |
Py | 0.07 | -2.04 | -0.00 |
Pz | -0.00 | 0.00 | -0.45 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | K | 0.73 |
1 | K | 0.73 |
2 | K | 0.73 |
3 | K | 0.73 |
4 | O | -1.47 |
5 | O | -1.47 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 1.410 |
Interband polarizability (y) [Å] | 1.411 |
Interband polarizability (z) [Å] | 0.400 |
Miscellaneous details | |
---|---|
Unique ID | 2OK2-2 |
Number of atoms | 6 |
Number of species | 2 |
Formula | O2K4 |
Reduced formula | OK2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 28.279 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/OK2/O2K4-2630fb3a86b1 |
Old uid | O2K4-99e16c640c76 |
Space group (bulk in AA-stacking) | Pmmn |
Space group number (bulk in AA-stacking) | 59 |
Point group | mmm |
Inversion symmetry | Yes |
Layer group number | 46 |
Layer group | pmmn |
2D Bravais type | Rectangular (op) |
Thickness [Å] | 2.506 |
Structure origin | Wang23 |
Band gap (PBE) [eV] | 0.608 |
Direct band gap (PBE) [eV] | 0.608 |
gap_dir_nosoc | 0.608 |
Vacuum level [eV] | 1.362 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -1.618 |
Valence band maximum wrt. vacuum (PBE) [eV] | -1.922 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -1.314 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Band gap (HSE06) [eV] | 1.917 |
Direct band gap (HSE06) [eV] | 1.951 |
Fermi level wrt. vacuum (HSE) [eV] | -2.177 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -3.136 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -1.218 |
Interband polarizability (x) [Å] | 1.410 |
Interband polarizability (y) [Å] | 1.411 |
Interband polarizability (z) [Å] | 0.400 |
Energy [eV] | -20.830 |
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] | 0.095 |
Heat of formation [eV/atom] | -0.951 |