material

ZnTe

ID:

mp-2176

DOI:

10.17188/1197153


Tags: Zinc telluride Zinc telluride (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.468 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.42 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.079 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 66.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 38.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.001 54.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.001 66.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 344.3
C (mp-66) <1 1 0> <1 1 0> 0.002 54.1
C (mp-66) <1 1 1> <1 1 1> 0.002 66.3
CdS (mp-672) <0 0 1> <1 1 1> 0.003 198.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.004 191.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.004 38.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.004 54.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 306.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.005 162.3
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.009 191.3
Al (mp-134) <1 1 1> <1 1 1> 0.013 198.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.013 198.8
Ni (mp-23) <1 0 0> <1 0 0> 0.014 306.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.015 153.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.020 306.0
Mg (mp-153) <0 0 1> <1 0 0> 0.032 306.0
AlN (mp-661) <0 0 1> <1 1 1> 0.037 265.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.039 38.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.040 306.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.040 267.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.040 153.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.041 198.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.042 54.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.042 66.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.043 162.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.044 198.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.049 267.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.053 66.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.054 267.8
C (mp-66) <1 0 0> <1 1 0> 0.056 270.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.057 191.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.057 306.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.058 306.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.058 38.3
GaN (mp-804) <1 1 0> <1 1 0> 0.060 324.6
GaN (mp-804) <1 1 1> <1 0 0> 0.061 153.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.062 54.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.063 344.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.064 66.3
Mg (mp-153) <1 1 1> <1 0 0> 0.068 153.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.070 191.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.073 66.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.079 153.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.084 66.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.085 66.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.087 38.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 36 36 0 0 0
36 66 36 0 0 0
36 36 66 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
24.8 -8.8 -8.8 0 0 0
-8.8 24.8 -8.8 0 0 0
-8.8 -8.8 24.8 0 0 0
0 0 0 33.8 0 0
0 0 0 0 33.8 0
0 0 0 0 0 33.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.11931 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.11931 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.11931
Piezoelectric Modulus ‖eijmax
0.06888 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Zn Te
Final Energy/Atom
-2.6757 eV
Corrected Energy
-5.3514 eV
-5.3514 eV = -5.3514 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41984
  • 43713
  • 31843
  • 162756
  • 653196
  • 52513
  • 653193
  • 653194
  • 653195
  • 67792
  • 653198
  • 653199
  • 77072
  • 77073
  • 77074
  • 77075
  • 653205
  • 603959
  • 104196

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)