Atoms: Cr₂Br₆

Structure info
Layer group	p-31m
Layer group number	71
Structure origin	original03-18
COD id of parent bulk structure	COD 1010151

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.848
Dynamically stable	Yes

Basic properties
Magnetic state	FM
Band gap [eV]	1.510
Band gap (HSE06) [eV]	3.431

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.447	-0.000	0.000	Yes
2	-3.223	5.583	0.000	Yes
3	-0.000	0.000	17.830	No

Lengths [Å]	6.447	6.447	17.830
Angles [°]	90.000	90.000	120.000

Convex hull

Cr2Br6 (2CrBr3-1)
Heat of formation [eV/atom]	-0.85
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
Cr2Br6, (2CrBr3-1)	-0.85 eV/atom
Cr2Br4, (2CrBr2-1)	-0.69 eV/atom
CrBr2, (1CrBr2-1)	-0.65 eV/atom
Cr2Br6, (2CrBr3-2)	-0.62 eV/atom
CrBr2, (1CrBr2-2)	-0.55 eV/atom
CrBr2, (1CrBr2-3)	-0.49 eV/atom
Br2Cr2, (2BrCr-1)	0.25 eV/atom

Bulk crystals from OQMD123
Br18Cr6	-0.82 eV/atom
Br4	0.00 eV/atom
Cr	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	31.12	7.90	0.03
yy	8.56	31.02	0.02
xy	-0.00	0.00	23.19

Stiffness tensor eigenvalues
Eigenvalue 0	22.85 N/m
Eigenvalue 1	23.19 N/m
Eigenvalue 2	39.30 N/m

Phonons

Property	Value
Minimum eigenvalue of Hessian [eV/Ų]	-0.00

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-2.12	-2.08	-0.01
M	-1.20	-1.81	0.60
K	-1.86	-1.84	-0.00
kVBM	-1.20	-1.81	0.60

	xx	yy	xy
Band Gap	-2.19	-1.47	-0.60

DCB (eV)	xx	yy	xy
Γ	-2.82	-2.68	0.01
M	-3.74	-2.68	-0.80
K	-3.39	-3.28	0.00
kCBM	-3.39	-3.28	0.00

Band structure and DOS

Basic magnetic properties

Property	Value
Magnetic state	FM
Total magnetic moment [μB]	6.000
Magnetic anisotropy energy, xz [meV/unit cell]	-0.419
Magnetic anisotropy energy, yz [meV/unit cell]	-0.419

Heisenberg model	Value
Nearest neighbor exchange coupling [meV]	1.932
Single-ion anisotropy (out-of-plane) [meV]	0.068
Anisotropic exchange (out-of-plane) [meV]	0.031
Maximum value of Sz at magnetic sites	1.500
Number of nearest neighbors	3

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Cr	2.909	0.037
1	Cr	2.909	0.037
2	Br	-0.040	-0.006
3	Br	-0.040	-0.006
4	Br	-0.040	-0.006
5	Br	-0.040	-0.006
6	Br	-0.040	-0.006
7	Br	-0.040	-0.006

Effective masses

Property (VBM)	Value
Min eff. mass	2.50 m0
Max eff. mass	11.12 m0
DOS eff. mass	5.27 m0
Crystal coordinates	[0.500, -0.000]
Warping parameter	-0.001
Barrier height	> 1.7 meV
Distance to barrier	> 0.0112 Å-1

Property (CBM)	Value
Min eff. mass	6.09 m0
Max eff. mass	7.81 m0
DOS eff. mass	7.03 m0
Crystal coordinates	[0.333, 0.332]
Warping parameter	0.003
Barrier height	> 1.7 meV
Distance to barrier	> 0.0112 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	3.43
KVP: Direct band gap (HSE06) [eV]	3.48
Valence band maximum wrt. vacuum level (HSE06)	-7.55 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.12 eV

Born charges

ZCrij	ux	uy	uz
Px	2.84	0.00	0.00
Py	-0.00	2.84	0.00
Pz	0.00	0.00	0.44

ZBrij	ux	uy	uz
Px	-0.36	0.00	0.40
Py	-0.00	-1.54	-0.00
Pz	0.11	0.00	-0.15

ZBrij	ux	uy	uz
Px	-1.24	-0.51	-0.20
Py	-0.51	-0.65	0.35
Pz	-0.06	0.10	-0.15

ZBrij	ux	uy	uz
Px	-1.24	0.51	-0.20
Py	0.51	-0.65	-0.35
Pz	-0.06	-0.10	-0.15

ZCrij	ux	uy	uz
Px	2.84	0.00	0.00
Py	-0.00	2.84	0.00
Pz	0.00	-0.00	0.44

ZBrij	ux	uy	uz
Px	-1.24	0.51	-0.20
Py	0.51	-0.65	-0.35
Pz	-0.06	-0.10	-0.15

ZBrij	ux	uy	uz
Px	-0.36	0.00	0.40
Py	-0.00	-1.54	-0.00
Pz	0.11	0.00	-0.15

ZBrij	ux	uy	uz
Px	-1.24	-0.51	-0.20
Py	-0.51	-0.65	0.35
Pz	-0.06	0.10	-0.15

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	2.217
Static interband polarizability at (y) [Å]	2.217
Static interband polarizability at (z) [Å]	0.563
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	0.82
Phonons only (y)	0.82
Phonons only (z)	0.02
Total (phonons + electrons) (x)	3.04
Total (phonons + electrons) (y)	3.04
Total (phonons + electrons) (z)	0.58

Bader charges

#	Chemical symbol	Charges [|e|]
0	Cr	1.30
1	Cr	1.30
2	Br	-0.43
3	Br	-0.43
4	Br	-0.43
5	Br	-0.43
6	Br	-0.43
7	Br	-0.43

Miscellaneous

Miscellaneous details
Unique ID	2CrBr3-1
Number of atoms	8
Number of species	2
Formula	Cr2Br6
Reduced formula	CrBr3
Stoichiometry	AB3
Unit cell area [Å2]	35.992
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/CrBr3/Cr2Br6-e406fd4547de
Old uid	Cr2Br6-e406fd4547de
Inversion symmetry	Yes
Layer group	p-31m
Layer group number	71
Structure origin	original03-18
Band gap [eV]	1.510
gap_dir	1.518
gap_dir_nosoc	1.526
Vacuum level [eV]	2.881
Fermi level [eV]	-2.703
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	3.431
gap_dir_hse	3.480
vbm_hse	-4.665
cbm_hse	-1.235
Static interband polarizability at (x) [Å]	2.217

Miscellaneous details
Static interband polarizability at (y) [Å]	2.217
Static interband polarizability at (z) [Å]	0.563
Static polarizability (phonons) (x) [Å]	0.821
Static polarizability (phonons + electrons) (x) [Å]	3.038
Static polarizability (phonons) (y) [Å]	0.822
Static polarizability (phonons + electrons) (y) [Å]	3.039
Static polarizability (phonons) (z) [Å]	0.016
Static polarizability (phonons + electrons) (z) [Å]	0.579
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-35.111
COD id of parent bulk structure	COD 1010151
Magnetic state	FM
Total magnetic moment [μB]	6.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	-0.419
Magnetic anisotropy energy, yz [meV/unit cell]	-0.419
Nearest neighbor exchange coupling [meV]	1.932
Anisotropic exchange (out-of-plane) [meV]	0.031
Single-ion anisotropy (out-of-plane) [meV]	0.068
Maximum value of Sz at magnetic sites	1.500
Number of nearest neighbors	3
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.848