Atoms: AsB

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

Stability
Energy above convex hull [eV/atom]	0.467
Heat of formation [eV/atom]	0.368
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.757
Band gap (HSE06) [eV]	1.188
Band gap (G₀W₀) [eV]	1.477

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.391	0.000	0.000	Yes
2	-1.695	2.936	0.000	Yes
3	0.000	0.000	15.000	No

Lengths [Å]	3.391	3.391	15.000
Angles [°]	90.000	90.000	120.000

Convex hull

AsB (1AsB-1)
Heat of formation [eV/atom]	0.37
Energy above convex hull [eV/atom]	0.47

Monolayers from C2DB
As2, (2As-1)	0.01 eV/atom
As4, (4As-1)	0.04 eV/atom
AsB, (1AsB-1)	0.37 eV/atom
B2, (2B-1)	1.18 eV/atom
B2, (2B-2)	1.28 eV/atom

Bulk crystals from OQMD123
As2B12	-0.17 eV/atom
As2	0.00 eV/atom
B12	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	126.44	34.97	0.00
yy	34.89	126.37	0.00
xy	0.00	0.00	91.50

Stiffness tensor eigenvalues
Eigenvalue 0	91.47 N/m
Eigenvalue 1	91.50 N/m
Eigenvalue 2	161.34 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	0.15 m0
Max eff. mass	0.15 m0
DOS eff. mass	0.15 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	-0.000
Barrier height	> 265.6 meV
Distance to barrier	> 0.0213 Å-1

Property (CBM)	Value
Min eff. mass	0.16 m0
Max eff. mass	0.16 m0
DOS eff. mass	0.16 m0
Crystal coordinates	[0.333, 0.333]
Warping parameter	0.000
Barrier height	> 241.2 meV
Distance to barrier	> 0.0213 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.19
KVP: Direct band gap (HSE06) [eV]	1.19
Valence band maximum wrt. vacuum level (HSE06)	-5.13 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.94 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.48
Direct band gap (G₀W₀) [eV]	1.48
Valence band maximum wrt. vacuum level (G₀W₀)	-5.55 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.07 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]	5.603
Static interband polarizability at (y) [Å]	5.603
Static interband polarizability at (z) [Å]	0.204
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.1	3
Mode 2	130.9	1
Mode 3	836.2	2

Bader charges

#	Chemical symbol	Charges [|e|]
0	B	0.19
1	As	-0.19

Miscellaneous

Miscellaneous details
Unique ID	1AsB-1
Number of atoms	2
Number of species	2
Formula	AsB
Reduced formula	AsB
Stoichiometry	AB
Unit cell area [Å2]	9.957
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/AsB/AsB-b6e76caa350b
Old uid	AsB-b6e76caa350b
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	0.757
gap_dir	0.757
gap_dir_nosoc	0.760
Vacuum level [eV]	2.294
Fermi level [eV]	-2.242
minhessianeig	-0.000
Dynamically stable	Yes

Miscellaneous details
Band gap (HSE06) [eV]	1.188
gap_dir_hse	1.188
vbm_hse	-2.836
cbm_hse	-1.648
Band gap (G₀W₀) [eV]	1.477
gap_dir_gw	1.477
vbm_gw	-3.252
cbm_gw	-1.774
Static interband polarizability at (x) [Å]	5.603
Static interband polarizability at (y) [Å]	5.603
Static interband polarizability at (z) [Å]	0.204
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-10.632
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]	0.467
Heat of formation [eV/atom]	0.368