Atoms: Te₂Zn₂

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

Stability
Energy above convex hull [eV/atom]	0.094
Heat of formation [eV/atom]	-0.378
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.545
Band gap (HSE06) [eV]	1.294

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.329	-0.000	0.000	Yes
2	-2.165	3.750	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	4.329	4.330	18.856
Angles [°]	90.000	90.000	119.993

Convex hull

Te2Zn2 (2TeZn-1)
Heat of formation [eV/atom]	-0.38
Energy above convex hull [eV/atom]	0.09

Monolayers from C2DB
Te2Zn2, (2TeZn-1)	-0.38 eV/atom
Te2Zn2, (2TeZn-2)	-0.35 eV/atom
ZnTe2, (1ZnTe2-1)	-0.08 eV/atom
Zn2Te4, (2ZnTe2-1)	0.00 eV/atom
Te2Zn2, (2TeZn-3)	0.03 eV/atom
Te2, (2Te-1)	0.16 eV/atom
Te2, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
Te3Zn3	-0.47 eV/atom
Te3	0.00 eV/atom
Zn2	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	50.04	15.41	-0.01
yy	14.20	50.50	0.01
xy	0.00	-0.03	35.01

Stiffness tensor eigenvalues
Eigenvalue 0	35.01 N/m
Eigenvalue 1	35.47 N/m
Eigenvalue 2	65.06 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-4.71	-4.59	0.02
X	1.02	0.97	0.01
A1	1.02	0.97	0.01
Y	-0.32	-3.36	2.75
kVBM	-4.71	-4.59	0.02

	xx	yy	xy
Band Gap	-5.86	-5.88	0.01

DCB (eV)	xx	yy	xy
Γ	-10.57	-10.47	0.03
X	0.67	0.48	0.02
A1	0.67	0.48	0.02
Y	-1.02	-7.92	6.11
kCBM	-10.57	-10.47	0.03

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.23 m0
Max eff. mass	0.23 m0
DOS eff. mass	0.23 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	-0.000
Barrier height	> 161.1 meV
Distance to barrier	> 0.0167 Å-1

Property (CBM)	Value
Min eff. mass	0.11 m0
Max eff. mass	0.11 m0
DOS eff. mass	0.11 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	0.000
Barrier height	> 360.0 meV
Distance to barrier	> 0.0167 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.29
KVP: Direct band gap (HSE06) [eV]	1.29
Valence band maximum wrt. vacuum level (HSE06)	-5.25 eV
Conduction band minimum wrt. vacuum level (HSE06)	-3.96 eV

Born charges

ZTeij	ux	uy	uz
Px	-2.17	0.00	0.00
Py	0.00	-2.17	-0.00
Pz	-0.00	0.00	-0.28

ZZnij	ux	uy	uz
Px	2.17	-0.00	-0.00
Py	-0.00	2.17	0.00
Pz	0.00	-0.00	0.28

ZTeij	ux	uy	uz
Px	-2.17	0.00	0.00
Py	0.00	-2.17	-0.00
Pz	-0.00	0.00	-0.28

ZZnij	ux	uy	uz
Px	2.17	-0.00	-0.00
Py	-0.00	2.17	0.00
Pz	0.00	-0.00	0.28

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	4.457
Static interband polarizability at (y) [Å]	4.420
Static interband polarizability at (z) [Å]	0.469
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	2.06
Phonons only (y)	2.06
Phonons only (z)	0.03
Total (phonons + electrons) (x)	6.51
Total (phonons + electrons) (y)	6.48
Total (phonons + electrons) (z)	0.49

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	30.2	2
Mode 3	116.6	1
Mode 4	121.1	1
Mode 5	164.1	2
Mode 6	172.8	2
Mode 7	186.9	1

Bader charges

#	Chemical symbol	Charges [|e|]
0	Te	-0.49
1	Te	-0.49
2	Zn	0.49
3	Zn	0.49

Miscellaneous

Miscellaneous details
Unique ID	2TeZn-1
Number of atoms	4
Number of species	2
Formula	Te2Zn2
Reduced formula	TeZn
Stoichiometry	AB
Unit cell area [Å2]	16.237
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/TeZn/Te2Zn2-4e0f8a77aaf0
Old uid	Te2Zn2-4e0f8a77aaf0
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.545
gap_dir	0.545
gap_dir_nosoc	0.868
Vacuum level [eV]	3.361
Fermi level [eV]	-1.155
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.294

Miscellaneous details
gap_dir_hse	1.294
vbm_hse	-1.891
cbm_hse	-0.597
Static interband polarizability at (x) [Å]	4.457
Static interband polarizability at (y) [Å]	4.420
Static interband polarizability at (z) [Å]	0.469
Static polarizability (phonons) (x) [Å]	2.057
Static polarizability (phonons + electrons) (x) [Å]	6.514
Static polarizability (phonons) (y) [Å]	2.060
Static polarizability (phonons + electrons) (y) [Å]	6.480
Static polarizability (phonons) (z) [Å]	0.026
Static polarizability (phonons + electrons) (z) [Å]	0.495
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-10.292
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]	0.094
Heat of formation [eV/atom]	-0.378