Atoms: In₂Te₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.003
Heat of formation [eV/atom]	-0.347
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	1.145
Band gap (HSE06) [eV]	1.708

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.381	0.000	0.000	Yes
2	-2.191	3.794	0.000	Yes
3	0.000	0.000	20.558	No

Lengths [Å]	4.381	4.381	20.558
Angles [°]	90.000	90.000	120.000

Convex hull

In2Te2 (2InTe-2)
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	42.75	10.64	-0.01
yy	9.90	42.67	-0.01
xy	0.00	0.01	33.56

Stiffness tensor eigenvalues
Eigenvalue 0	32.44 N/m
Eigenvalue 1	33.56 N/m
Eigenvalue 2	52.97 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	0.79	0.78	0.00
M	0.69	0.75	0.04
K	1.29	1.30	-0.00
kVBM	0.79	0.78	0.00

	xx	yy	xy
Band Gap	-7.67	-7.64	-0.00

DCB (eV)	xx	yy	xy
Γ	-6.88	-6.86	-0.00
M	0.42	-3.14	3.05
K	-0.38	-0.49	-0.00
kCBM	-6.88	-6.86	-0.00

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	3.51 m0
Max eff. mass	7.98 m0
DOS eff. mass	5.06 m0
Crystal coordinates	[0.001, 0.000]
Warping parameter	-0.013
Barrier height	> 1.9 meV
Distance to barrier	> 0.0165 Å-1

Property (CBM)	Value
Min eff. mass	0.15 m0
Max eff. mass	0.15 m0
DOS eff. mass	0.15 m0
Crystal coordinates	[0.000, 0.000]
Warping parameter	0.000
Barrier height	> 246.2 meV
Distance to barrier	> 0.0165 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.71
KVP: Direct band gap (HSE06) [eV]	1.71
Valence band maximum wrt. vacuum level (HSE06)	-5.61 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.90 eV

Born charges

ZInij	ux	uy	uz
Px	2.41	0.00	0.00
Py	0.00	2.41	-0.00
Pz	-0.00	-0.00	0.22

ZTeij	ux	uy	uz
Px	-2.41	-0.00	-0.00
Py	-0.00	-2.41	0.00
Pz	0.00	0.00	-0.22

ZTeij	ux	uy	uz
Px	-2.41	-0.00	-0.00
Py	-0.00	-2.41	0.00
Pz	0.00	-0.00	-0.22

ZInij	ux	uy	uz
Px	2.41	0.00	0.00
Py	0.00	2.41	-0.00
Pz	-0.00	0.00	0.22

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	5.347
Static interband polarizability at (y) [Å]	5.346
Static interband polarizability at (z) [Å]	0.606
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	2.50
Phonons only (y)	2.50
Phonons only (z)	0.02
Total (phonons + electrons) (x)	7.85
Total (phonons + electrons) (y)	7.85
Total (phonons + electrons) (z)	0.62

Bader charges

#	Chemical symbol	Charges [|e|]
0	In	0.53
1	Te	-0.51
2	Te	-0.51
3	In	0.49

Miscellaneous

Miscellaneous details
Unique ID	2InTe-2
Number of atoms	4
Number of species	2
Formula	In2Te2
Reduced formula	InTe
Stoichiometry	AB
Unit cell area [Å2]	16.623
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/InTe/In2Te2-3cf9ea4cebc4
Old uid	In2Te2-3cf9ea4cebc4
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	1.145
gap_dir	1.145
gap_dir_nosoc	1.316
Vacuum level [eV]	3.868
Fermi level [eV]	-0.816
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.708

Miscellaneous details
gap_dir_hse	1.708
vbm_hse	-1.744
cbm_hse	-0.036
Static interband polarizability at (x) [Å]	5.347
Static interband polarizability at (y) [Å]	5.346
Static interband polarizability at (z) [Å]	0.606
Static polarizability (phonons) (x) [Å]	2.503
Static polarizability (phonons + electrons) (x) [Å]	7.850
Static polarizability (phonons) (y) [Å]	2.500
Static polarizability (phonons + electrons) (y) [Å]	7.846
Static polarizability (phonons) (z) [Å]	0.016
Static polarizability (phonons + electrons) (z) [Å]	0.622
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-13.323
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]	0.003
Heat of formation [eV/atom]	-0.347