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 state | FM |
Band gap [eV] | 0.898 |
Band gap (HSE06) [eV] | 3.024 |
K4O12 (4KO3-1) | |
---|---|
Heat of formation [eV/atom] | -0.69 |
Energy above convex hull [eV/atom] | 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 |
---|---|
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
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 |
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 |
Property | Value |
---|---|
KVP: Band gap (HSE06) [eV] | 3.02 |
KVP: Direct band gap (HSE06) [eV] | 3.22 |
Valence band maximum wrt. vacuum level (HSE06) | -6.51 eV |
Conduction band minimum wrt. vacuum level (HSE06) | -3.49 eV |
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 |
# | 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 |
Magnetic state | FM |
Spin axis | x |
Old uid | K4O12-dc0a984f9154 |
Inversion symmetry | Yes |
Layer group | pmmn |
Layer group number | 46 |
Structure origin | Lyngby22_LDP |
Miscellaneous details | |
---|---|
Band gap [eV] | 0.898 |
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 |
gap_dir_hse | 3.218 |
vbm_hse | -5.496 |
cbm_hse | -2.472 |
Energy [eV] | -77.399 |
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.689 |