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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
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.133 0.000 0.000 Yes
2 0.000 7.159 0.000 Yes
3 0.000 0.000 17.323 No
Lengths [Å] 4.133 7.159 17.323
Angles [°] 90.000 90.000 90.000

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
Monolayers from C2DB
O2K4, (2OK2-1) -0.99 eV/atom
O2K4 (2OK2-2) -0.95 eV/atom
K4O12 (4KO3-1) -0.69 eV/atom
K (1K-1) 0.26 eV/atom
Bulk crystals from OQMD123
K4O4 -1.08 eV/atom
K2O -1.05 eV/atom
KO2 -0.86 eV/atom
K4O12 -0.64 eV/atom
K4 0.00 eV/atom
O8 0.00 eV/atom

AB2/2OK2/1/phonon_bs.png
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
DOS BZ

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

AB2/2OK2/1/berry-phases0.png

AB2/2OK2/1/rpa-pol-x.png AB2/2OK2/1/rpa-pol-z.png
AB2/2OK2/1/rpa-pol-y.png
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 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