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Structure info
Layer group pmmn
Layer group number 46
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.689
Dynamically stable Yes
Basic properties
Magnetic Yes
Band gap [eV] 0.898
Band gap (HSE06) [eV] 3.024
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.125 -0.856 0.000 Yes
2 -4.277 7.432 0.000 Yes
3 -0.000 0.000 34.517 No
Lengths [Å] 7.176 8.575 34.517
Angles [°] 90.000 90.000 126.771

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 K4O12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 49.291
Thickness [Å] 4.306

K4O12 (4KO3-1)
Heat of formation [eV/atom] -0.69
Energy above convex hull [eV/atom] 0.00
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

AB3/4KO3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

Cij (N/m) xx yy xy
xx 21.87 14.96 5.20
yy 14.66 17.14 0.18
xy 4.49 1.03 7.41
Stiffness tensor eigenvalues
Eigenvalue 0 2.80 N/m
Eigenvalue 1 8.50 N/m
Eigenvalue 2 35.10 N/m

Property Value
Total magnetic moment [μB] 4.000
Magnetic anisotropy energy, xz [meV/unit cell] 0.007
Magnetic anisotropy energy, yz [meV/unit cell] -0.001
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 O 0.198 0.002
1 O 0.198 0.002
2 K 0.006 0.000
3 K 0.006 0.000
4 O 0.198 0.002
5 O 0.198 0.002
6 O 0.306 0.002
7 O 0.306 0.002
8 O 0.198 0.002
9 O 0.198 0.002
10 K 0.006 0.000
11 K 0.006 0.000
12 O 0.198 0.002
13 O 0.198 0.002
14 O 0.306 0.002
15 O 0.306 0.002

DOS BZ

Details
Band gap (HSE06) [eV] 3.024
Direct band gap (HSE06) [eV] 3.218
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.496
Conduction band minimum vs. vacuum (HSE06) [eV] -2.472

VBM
Property (VBM) Value
Min eff. mass 2.67 m0
Max eff. mass 2.74 m0
DOS eff. mass 2.70 m0
Crystal coordinates [-0.000, 0.000]
Warping parameter -0.002
Barrier height > 6.4 meV
Distance to barrier > 0.0109 Å-1
CBM
Property (CBM) Value
Min eff. mass 2.08 m0
Max eff. mass 3.83 m0
DOS eff. mass 2.82 m0
Crystal coordinates [-0.535, 0.072]
Warping parameter 0.000
Barrier height 2.6 meV
Distance to barrier 0.00773 Å-1

ZOij ux uy uz
Px -1.43 -0.46 0.63
Py -0.49 -0.85 0.36
Pz -0.09 -0.05 -0.27
ZKij ux uy uz
Px 1.28 0.07 -0.00
Py 0.07 1.20 0.00
Pz -0.00 -0.00 0.62
ZOij ux uy uz
Px -1.40 -0.49 -0.64
Py -0.47 -0.86 -0.36
Pz 0.08 0.05 -0.27
ZOij ux uy uz
Px 1.55 0.88 0.02
Py 0.88 0.51 0.00
Pz 0.01 0.00 -0.07
ZOij ux uy uz
Px -1.43 -0.46 0.63
Py -0.49 -0.85 0.36
Pz -0.09 -0.05 -0.27
ZKij ux uy uz
Px 1.28 0.07 -0.00
Py 0.07 1.20 0.00
Pz -0.00 -0.00 0.62
ZOij ux uy uz
Px -1.40 -0.49 -0.64
Py -0.47 -0.86 -0.36
Pz 0.08 0.05 -0.27
ZOij ux uy uz
Px 1.55 0.88 0.02
Py 0.88 0.51 0.00
Pz 0.01 0.00 -0.07
ZOij ux uy uz
Px -1.43 -0.46 -0.63
Py -0.49 -0.85 -0.36
Pz 0.09 0.05 -0.27
ZKij ux uy uz
Px 1.28 0.07 0.00
Py 0.07 1.20 -0.00
Pz 0.00 0.00 0.62
ZOij ux uy uz
Px -1.40 -0.49 0.64
Py -0.47 -0.86 0.36
Pz -0.08 -0.05 -0.27
ZOij ux uy uz
Px 1.55 0.88 -0.02
Py 0.88 0.51 -0.00
Pz -0.01 -0.00 -0.07
ZOij ux uy uz
Px -1.43 -0.46 -0.63
Py -0.49 -0.85 -0.36
Pz 0.09 0.05 -0.27
ZKij ux uy uz
Px 1.28 0.07 0.00
Py 0.07 1.20 -0.00
Pz 0.00 0.00 0.62
ZOij ux uy uz
Px -1.40 -0.49 0.64
Py -0.47 -0.86 0.36
Pz -0.08 -0.05 -0.27
ZOij ux uy uz
Px 1.55 0.88 -0.02
Py 0.88 0.51 -0.00
Pz -0.01 -0.00 -0.07

Atom No. Chemical symbol Charges [|e|]
0 O -0.47
1 O -0.47
2 K 0.88
3 K 0.88
4 O -0.47
5 O -0.47
6 O 0.06
7 O 0.06
8 O -0.47
9 O -0.47
10 K 0.88
11 K 0.88
12 O -0.47
13 O -0.47
14 O 0.06
15 O 0.06

Miscellaneous details
Unique ID 4KO3-1
Number of atoms 16
Number of species 2
Formula K4O12
Reduced formula KO3
Stoichiometry AB3
Unit cell area [Å2] 49.291
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/KO3/K4O12-53635ecfc2c3
Old uid K4O12-dc0a984f9154
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] 4.306
Structure origin Lyngby22_LDP
Band gap [eV] 0.898
Miscellaneous details
gap_dir 1.089
gap_dir_nosoc 1.089
Vacuum level [eV] 1.016
Fermi level [eV] -3.411
minhessianeig -0.000
Dynamically stable Yes
Band gap (HSE06) [eV] 3.024
Direct band gap (HSE06) [eV] 3.218
Valence band maximum wrt. vacuum level (HSE06) [eV] -5.496
Conduction band minimum vs. vacuum (HSE06) [eV] -2.472
Energy [eV] -77.399
Magnetic Yes
Total magnetic moment [μB] 4.000
Spin axis x
Magnetic anisotropy energy, xz [meV/unit cell] 0.007
Magnetic anisotropy energy, yz [meV/unit cell] -0.001
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.689