Atoms: AsIn

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.400
Heat of formation [eV/atom]	0.145
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.691
Band gap (HSE06) [eV]	1.234
Band gap (G₀W₀) [eV]	1.687

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.352	0.000	0.000	Yes
2	-2.176	3.769	0.000	Yes
3	0.000	0.000	15.669	No

Lengths [Å]	4.352	4.352	15.669
Angles [°]	90.000	90.000	120.000

Convex hull

AsIn (1AsIn-1)
Heat of formation [eV/atom]	0.15
Energy above convex hull [eV/atom]	0.40

Monolayers from C2DB
As2, (2As-1)	0.01 eV/atom
As4, (4As-1)	0.04 eV/atom
AsIn, (1AsIn-1)	0.15 eV/atom
AsIn, (1AsIn-2)	0.21 eV/atom

Bulk crystals from OQMD123
AsIn	-0.25 eV/atom
As2	0.00 eV/atom
In	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	38.01	15.96	-0.00
yy	15.65	38.15	-0.00
xy	0.00	0.00	22.77

Stiffness tensor eigenvalues
Eigenvalue 0	22.28 N/m
Eigenvalue 1	22.77 N/m
Eigenvalue 2	53.88 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-4.66	-4.54	-0.00
M	0.79	1.20	-0.40
K	0.21	0.20	-0.00
kVBM	-4.66	-4.54	-0.00

	xx	yy	xy
Band Gap	-5.14	-5.09	-0.00

DCB (eV)	xx	yy	xy
Γ	-9.80	-9.63	-0.00
M	-0.89	-2.01	0.93
K	0.01	-0.07	-0.00
kCBM	-9.80	-9.63	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.12 m0
Max eff. mass	0.12 m0
DOS eff. mass	0.12 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	-0.000
Barrier height	> 165.1 meV
Distance to barrier	> 0.0166 Å-1

Property (CBM)	Value
Min eff. mass	0.06 m0
Max eff. mass	22.97 m0
DOS eff. mass	1.16 m0
Crystal coordinates	[0.001, 0.001]
Warping parameter	0.001
Barrier height	> 388.6 meV
Distance to barrier	> 0.0166 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.23
KVP: Direct band gap (HSE06) [eV]	1.23
Valence band maximum wrt. vacuum level (HSE06)	-5.30 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.07 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	1.69
Direct band gap (G₀W₀) [eV]	1.69
Valence band maximum wrt. vacuum level (G₀W₀)	-5.70 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-4.02 eV

Born charges

ZInij	ux	uy	uz
Px	3.19	-0.00	0.00
Py	-0.00	3.19	-0.00
Pz	-0.00	-0.00	0.15

ZAsij	ux	uy	uz
Px	-3.19	0.00	-0.00
Py	0.00	-3.19	0.00
Pz	0.00	-0.00	-0.15

Second harmonic generation

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

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	4.917
Static interband polarizability at (y) [Å]	4.917
Static interband polarizability at (z) [Å]	0.247
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	1.07
Phonons only (y)	1.07
Phonons only (z)	0.01
Total (phonons + electrons) (x)	5.98
Total (phonons + electrons) (y)	5.98
Total (phonons + electrons) (z)	0.26

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	121.9	1
Mode 3	232.1	2

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.36

Bader charges

#	Chemical symbol	Charges [|e|]
0	In	0.62
1	As	-0.62

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	-0.01
y	-0.02	0.02	-0.00
z	0.01	0.01	-0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	0.00	0.00	0.17
y	0.17	-0.18	-0.00
z	0.00	0.00	-0.00

Shift current

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

Miscellaneous

Miscellaneous details
Unique ID	1AsIn-1
Number of atoms	2
Number of species	2
Formula	AsIn
Reduced formula	AsIn
Stoichiometry	AB
Unit cell area [Å2]	16.404
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/AsIn/AsIn-c77a730c90f8
Old uid	AsIn-c77a730c90f8
Inversion symmetry	No
Layer group	p3m1
Layer group number	69
Structure origin	original03-18
Band gap [eV]	0.691
gap_dir	0.691
gap_dir_nosoc	0.820
Vacuum level [eV]	2.019
Fermi level [eV]	-2.556
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.234
gap_dir_hse	1.234
vbm_hse	-3.285
cbm_hse	-2.051

Miscellaneous details
Band gap (G₀W₀) [eV]	1.687
gap_dir_gw	1.687
vbm_gw	-3.686
cbm_gw	-1.999
E_B	0.359
Static interband polarizability at (x) [Å]	4.917
Static interband polarizability at (y) [Å]	4.917
Static interband polarizability at (z) [Å]	0.247
Static polarizability (phonons) (x) [Å]	1.067
Static polarizability (phonons + electrons) (x) [Å]	5.984
Static polarizability (phonons) (y) [Å]	1.067
Static polarizability (phonons + electrons) (y) [Å]	5.985
Static polarizability (phonons) (z) [Å]	0.009
Static polarizability (phonons + electrons) (z) [Å]	0.256
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-7.135
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]	0.400
Heat of formation [eV/atom]	0.145