Atoms: BSb

Structure info
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.806
Heat of formation [eV/atom]	0.806
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.314
Band gap (HSE06) [eV]	0.551
Band gap (G₀W₀) [eV]	0.635

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.723	0.000	0.000	Yes
2	-1.861	3.224	0.000	Yes
3	0.000	0.000	15.000	No

Lengths [Å]	3.723	3.723	15.000
Angles [°]	90.000	90.000	120.000

Convex hull

BSb (1BSb-1)
Heat of formation [eV/atom]	0.81
Energy above convex hull [eV/atom]	0.81

Monolayers from C2DB
Sb2, (2Sb-1)	0.07 eV/atom
Sb4, (4Sb-1)	0.09 eV/atom
BSb, (1BSb-1)	0.81 eV/atom
B2, (2B-1)	1.18 eV/atom
B2, (2B-2)	1.28 eV/atom

Bulk crystals from OQMD123
B12	0.00 eV/atom
Sb2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	97.05	30.53	-0.00
yy	30.43	96.96	-0.00
xy	0.00	0.00	66.54

Stiffness tensor eigenvalues
Eigenvalue 0	66.53 N/m
Eigenvalue 1	66.54 N/m
Eigenvalue 2	127.48 N/m

Phonons

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

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.07 m0
Max eff. mass	0.07 m0
DOS eff. mass	0.07 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 439.1 meV
Distance to barrier	> 0.0258 Å-1

Property (CBM)	Value
Min eff. mass	0.07 m0
Max eff. mass	0.07 m0
DOS eff. mass	0.07 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 402.9 meV
Distance to barrier	> 0.0258 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	0.55
KVP: Direct band gap (HSE06) [eV]	0.55
Valence band maximum wrt. vacuum level (HSE06)	-4.61 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.06 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	0.63
Direct band gap (G₀W₀) [eV]	0.63
Valence band maximum wrt. vacuum level (G₀W₀)	-4.93 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.30 eV

Second harmonic generation

Element	Relations
yyy	yyy=-xxy=-yxx=-xyx
Others	0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	11.852
Static interband polarizability at (y) [Å]	11.852
Static interband polarizability at (z) [Å]	0.228
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	57.5	1
Mode 2	0.	3
Mode 3	716.5	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.30

Bader charges

#	Chemical symbol	Charges [|e|]
0	B	-0.40
1	Sb	0.40

Miscellaneous

Miscellaneous details
Unique ID	1BSb-1
Number of atoms	2
Number of species	2
Formula	BSb
Reduced formula	BSb
Stoichiometry	AB
Unit cell area [Å2]	12.002
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/BSb/BSb-71730c0eaab1
Old uid	BSb-71730c0eaab1
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.314
gap_dir	0.314
gap_dir_nosoc	0.324
Vacuum level [eV]	2.415
Fermi level [eV]	-1.930
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.551

Miscellaneous details
gap_dir_hse	0.551
vbm_hse	-2.193
cbm_hse	-1.642
Band gap (G₀W₀) [eV]	0.635
gap_dir_gw	0.635
vbm_gw	-2.519
cbm_gw	-1.884
E_B	0.300
Static interband polarizability at (x) [Å]	11.852
Static interband polarizability at (y) [Å]	11.852
Static interband polarizability at (z) [Å]	0.228
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-9.498
Magnetic state	NM
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.806
Heat of formation [eV/atom]	0.806