Atoms: In₂Te₂

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

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-0.350
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.233
Band gap (HSE06) [eV]	1.812
Band gap (G₀W₀) [eV]	2.362

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.370	0.000	0.000	Yes
2	-2.185	3.784	0.000	Yes
3	-0.000	0.000	20.572	No

Lengths [Å]	4.370	4.370	20.572
Angles [°]	90.000	90.000	120.000

Convex hull

In2Te2 (2InTe-1)
Heat of formation [eV/atom]	-0.35
Energy above convex hull [eV/atom]	0.00

Monolayers from C2DB
In2Te2, (2InTe-1)	-0.35 eV/atom
In2Te2, (2InTe-2)	-0.35 eV/atom
In8Te12, (4In2Te3-1)	-0.31 eV/atom
In2Te2, (2InTe-3)	-0.31 eV/atom
In3Te4, (1In3Te4-1)	-0.29 eV/atom
In4Te6, (2In2Te3-1)	-0.29 eV/atom
In4Te6, (2In2Te3-2)	-0.28 eV/atom
In2Te2, (2InTe-4)	-0.26 eV/atom
In2Te3, (1In2Te3-1)	-0.24 eV/atom
In2Te5, (1In2Te5-1)	-0.23 eV/atom
In2Te2, (2InTe-5)	-0.17 eV/atom
In2Te4, (2InTe2-1)	-0.11 eV/atom
InTe2, (1InTe2-1)	-0.10 eV/atom
In2Te2, (2InTe-6)	-0.07 eV/atom
In2Te4, (2InTe2-2)	-0.07 eV/atom
In2Te4, (2InTe2-3)	-0.00 eV/atom
InTe4, (1InTe4-1)	0.08 eV/atom
In2Te4, (2InTe2-4)	0.09 eV/atom
Te2, (2Te-1)	0.16 eV/atom
Te2, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
In14Te20	-0.33 eV/atom
In16Te12	-0.29 eV/atom
In4Te10	-0.23 eV/atom
In	0.00 eV/atom
Te3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	42.95	12.02	0.02
yy	12.57	42.84	0.02
xy	0.00	0.00	31.53

Stiffness tensor eigenvalues
Eigenvalue 0	30.60 N/m
Eigenvalue 1	31.53 N/m
Eigenvalue 2	55.19 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	0.39	0.42	0.00
M	0.50	0.49	0.07
K	1.11	1.10	0.00
kVBM	0.39	0.42	0.00

	xx	yy	xy
Band Gap	-7.27	-7.34	0.00

DCB (eV)	xx	yy	xy
Γ	-6.88	-6.91	0.00
M	0.11	-3.46	3.07
K	-1.13	-1.11	-0.00
kCBM	-6.88	-6.91	0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	2.12 m0
Max eff. mass	2.68 m0
DOS eff. mass	2.38 m0
Crystal coordinates	[0.036, 0.036]
Warping parameter	-0.000
Barrier height	2.6 meV
Distance to barrier	0.00719 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	[0.000, 0.000]
Warping parameter	0.001
Barrier height	> 236.2 meV
Distance to barrier	> 0.0165 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.81
KVP: Direct band gap (HSE06) [eV]	1.81
Valence band maximum wrt. vacuum level (HSE06)	-5.62 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.81 eV

Electronic band structure (G₀W₀@PBE)

Property	Value
Band gap (G₀W₀) [eV]	2.36
Direct band gap (G₀W₀) [eV]	2.36
Valence band maximum wrt. vacuum level (G₀W₀)	-6.15 eV
Conduction band minimum wrt. vacuum level (G₀W₀)	-3.79 eV

Born charges

ZInij	ux	uy	uz
Px	2.34	0.00	-0.00
Py	0.00	2.34	0.00
Pz	0.00	-0.00	0.22

ZTeij	ux	uy	uz
Px	-2.34	-0.00	0.00
Py	-0.00	-2.34	-0.00
Pz	-0.00	0.00	-0.22

ZInij	ux	uy	uz
Px	2.34	0.00	0.00
Py	0.00	2.34	-0.00
Pz	0.00	-0.00	0.22

ZTeij	ux	uy	uz
Px	-2.34	-0.00	-0.00
Py	-0.00	-2.34	0.00
Pz	0.00	-0.00	-0.22

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]	5.356
Static interband polarizability at (y) [Å]	5.356
Static interband polarizability at (z) [Å]	0.607
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	2.32
Phonons only (y)	2.32
Phonons only (z)	0.02
Total (phonons + electrons) (x)	7.68
Total (phonons + electrons) (y)	7.67
Total (phonons + electrons) (z)	0.62

Optical absorption (BSE and RPA)

Property	Value
The exciton binding energy from the Bethe–Salpeter equation (BSE) [eV].	0.47

Bader charges

#	Chemical symbol	Charges [|e|]
0	In	0.48
1	In	0.53
2	Te	-0.51
3	Te	-0.51

Piezoelectric tensor

cij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.03
y	-0.01	0.02	-0.00
z	0.00	-0.00	0.00

cclampedij (e/Ådim-1)	xx	yy	xy
x	-0.00	-0.00	-0.28
y	-0.28	0.28	0.00
z	-0.00	-0.00	-0.00

Shift current

Element	Relations
yyy	yyy=-xyx=-yxx=-xxy
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

Miscellaneous

Miscellaneous details
Unique ID	2InTe-1
Number of atoms	4
Number of species	2
Formula	In2Te2
Reduced formula	InTe
Stoichiometry	AB
Unit cell area [Å2]	16.537
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/InTe/In2Te2-fcd97ff5abcd
Old uid	In2Te2-fcd97ff5abcd
Inversion symmetry	No
Layer group	p-6m2
Layer group number	78
Structure origin	original03-18
Band gap [eV]	1.233
gap_dir	1.237
gap_dir_nosoc	1.420
Vacuum level [eV]	3.880
Fermi level [eV]	-0.769
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.812
gap_dir_hse	1.812
vbm_hse	-1.745
cbm_hse	0.067

Miscellaneous details
Band gap (G₀W₀) [eV]	2.362
gap_dir_gw	2.362
vbm_gw	-2.271
cbm_gw	0.091
E_B	0.472
Static interband polarizability at (x) [Å]	5.356
Static interband polarizability at (y) [Å]	5.356
Static interband polarizability at (z) [Å]	0.607
Static polarizability (phonons) (x) [Å]	2.319
Static polarizability (phonons + electrons) (x) [Å]	7.675
Static polarizability (phonons) (y) [Å]	2.319
Static polarizability (phonons + electrons) (y) [Å]	7.675
Static polarizability (phonons) (z) [Å]	0.016
Static polarizability (phonons + electrons) (z) [Å]	0.623
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-13.337
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]	0.000
Heat of formation [eV/atom]	-0.350