Atoms: Cd₂Te₂

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]	-0.371
Dynamically stable	Yes

Basic properties
Magnetic state	NM
Band gap [eV]	0.633
Band gap (HSE06) [eV]	1.331

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.669	-0.000	0.000	Yes
2	-2.334	4.045	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	4.669	4.670	18.856
Angles [°]	90.000	90.000	119.989

Convex hull

Cd2Te2 (2CdTe-1)
Heat of formation [eV/atom]	-0.37
Energy above convex hull [eV/atom]	0.09

Monolayers from C2DB
Cd2Te2, (2CdTe-1)	-0.37 eV/atom
CdTe, (1CdTe-1)	-0.23 eV/atom
Cd2Te2, (2CdTe-2)	-0.22 eV/atom
Cd2Te4, (2CdTe2-1)	-0.07 eV/atom
Cd2Te2, (2CdTe-3)	-0.05 eV/atom
CdTe2, (1CdTe2-1)	-0.02 eV/atom
Te2, (2Te-1)	0.16 eV/atom
Te2, (2Te-2)	0.29 eV/atom

Bulk crystals from OQMD123
CdTe	-0.47 eV/atom
Cd2	0.00 eV/atom
Te3	0.00 eV/atom

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	37.23	14.84	-0.01
yy	14.15	36.98	0.01
xy	0.00	-0.05	21.86

Stiffness tensor eigenvalues
Eigenvalue 0	21.86 N/m
Eigenvalue 1	22.61 N/m
Eigenvalue 2	51.59 N/m

Phonons

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

Deformation potentials

DVB (eV)	xx	yy	xy
Γ	-3.04	-3.01	0.14
X	1.41	1.40	0.13
A1	1.41	1.40	0.13
Y	0.45	-1.16	1.53
kVBM	-3.04	-3.01	0.14

	xx	yy	xy
Band Gap	-4.98	-4.99	0.03

DCB (eV)	xx	yy	xy
Γ	-8.02	-8.00	0.18
X	1.42	1.34	0.15
A1	1.42	1.34	0.14
Y	-0.83	-7.45	5.98
kCBM	-8.02	-8.00	0.18

Band structure and DOS

Effective masses

Property (VBM)	Value
Min eff. mass	0.25 m0
Max eff. mass	0.25 m0
DOS eff. mass	0.25 m0
Crystal coordinates	[0.000, -0.000]
Warping parameter	-0.000
Barrier height	> 127.8 meV
Distance to barrier	> 0.0155 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	> 299.4 meV
Distance to barrier	> 0.0155 Å-1

Electronic band structure (HSE06@PBE)

Property	Value
KVP: Band gap (HSE06) [eV]	1.33
KVP: Direct band gap (HSE06) [eV]	1.33
Valence band maximum wrt. vacuum level (HSE06)	-5.51 eV
Conduction band minimum wrt. vacuum level (HSE06)	-4.18 eV

Born charges

ZTeij	ux	uy	uz
Px	-2.37	0.00	0.00
Py	0.00	-2.37	-0.00
Pz	-0.00	0.00	-0.33

ZCdij	ux	uy	uz
Px	2.37	-0.00	-0.00
Py	-0.00	2.37	0.00
Pz	0.00	-0.00	0.33

ZTeij	ux	uy	uz
Px	-2.37	0.00	0.00
Py	0.00	-2.37	-0.00
Pz	-0.00	0.00	-0.33

ZCdij	ux	uy	uz
Px	2.37	-0.00	-0.00
Py	-0.00	2.37	0.00
Pz	-0.00	-0.00	0.33

Optical polarizability

Properties
Static interband polarizability at (x) [Å]	4.361
Static interband polarizability at (y) [Å]	4.319
Static interband polarizability at (z) [Å]	0.477
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000

Infrared polarizability

Static polarizability	[Å]
Phonons only (x)	2.38
Phonons only (y)	2.38
Phonons only (z)	0.04
Total (phonons + electrons) (x)	6.74
Total (phonons + electrons) (y)	6.70
Total (phonons + electrons) (z)	0.52

Raman spectrum

Mode	Frequency (1/cm)	Degeneracy
Mode 1	0.	3
Mode 2	29.	2
Mode 3	82.7	1
Mode 4	102.4	1
Mode 5	134.	2
Mode 6	140.6	3

Bader charges

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

Miscellaneous

Miscellaneous details
Unique ID	2CdTe-1
Number of atoms	4
Number of species	2
Formula	Cd2Te2
Reduced formula	CdTe
Stoichiometry	AB
Unit cell area [Å2]	18.885
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/CdTe/Cd2Te2-3a9e0525e324
Old uid	Cd2Te2-3a9e0525e324
Inversion symmetry	Yes
Layer group	p-3m1
Layer group number	72
Structure origin	original03-18
Band gap [eV]	0.633
gap_dir	0.633
gap_dir_nosoc	0.942
Vacuum level [eV]	3.428
Fermi level [eV]	-1.350
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	1.331

Miscellaneous details
gap_dir_hse	1.331
vbm_hse	-2.085
cbm_hse	-0.754
Static interband polarizability at (x) [Å]	4.361
Static interband polarizability at (y) [Å]	4.319
Static interband polarizability at (z) [Å]	0.477
Static polarizability (phonons) (x) [Å]	2.380
Static polarizability (phonons + electrons) (x) [Å]	6.742
Static polarizability (phonons) (y) [Å]	2.380
Static polarizability (phonons + electrons) (y) [Å]	6.699
Static polarizability (phonons) (z) [Å]	0.039
Static polarizability (phonons + electrons) (z) [Å]	0.516
Plasma frequency (x) [Å0.5]	0.000
Plasma frequency (y) [Å0.5]	0.000
Energy [eV]	-9.749
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]	-0.371