Overview: K₄O₁₂

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 (PBE) [eV]	0.898
Band gap (HSE06) [eV]	3.024

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

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

Basic magnetic properties

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

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.898
Direct band gap (PBE)	1.089
Valence band maximum wrt. vacuum (PBE)	-4.875
Conduction band minimum wrt. vacuum (PBE)	-3.978

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	3.024
Direct band gap (HSE06)	3.218
Valence band maximum wrt. vacuum (HSE06)	-6.512
Conduction band minimum wrt. vacuum (HSE06)	-3.488

Effective masses

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

Electronic properties

Born charges

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

Bader charges

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

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 (PBE) [eV]	0.898
Direct band gap (PBE) [eV]	1.089

Miscellaneous details
gap_dir_nosoc	1.089
Vacuum level [eV]	1.016
Fermi level wrt. vacuum (PBE) [eV]	-4.427
Valence band maximum wrt. vacuum (PBE) [eV]	-4.875
Conduction band minimum wrt. vacuum (PBE) [eV]	-3.978
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.024
Direct band gap (HSE06) [eV]	3.218
Fermi level wrt. vacuum (HSE) [eV]	-5.000
Valence band maximum wrt. vacuum (HSE06) [eV]	-6.512
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.488
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