material

ZnTe
ID:

mp-2176
DOI:

10.17188/1197153

Tags: High pressure experimental phase Zinc telluride (1/1) Zinc telluride

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
NM
Formation Energy / Atom
-0.473 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
1.078 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

Electronic Structure

Topological data for ICSD ID 31843 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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 ‖eij‖max
0.11931 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.02 0.00 0.00
0.00 9.02 0.00
0.00 0.00 9.02
Dielectric Tensor εij (total)
11.98 0.00 0.00
0.00 11.98 0.00
0.00 0.00 11.98
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.02
Polycrystalline dielectric constant εpoly
(total)
11.98
Refractive Index n
3.00
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.675 29.604 2.401 6.864
pack_evans_james -2.675 29.606 0.266 3.624
vinet -2.676 29.583 2.449 5.561
tait -2.676 29.582 0.269 5.777
birch_euler -2.675 29.600 0.301 0.639
pourier_tarantola -2.677 29.574 0.047 2.689
birch_lagrange -2.681 29.589 0.174 6.300
murnaghan -2.674 29.640 0.259 3.474
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.324 3
Zn3CrSe4 (mp-1095028) 0.0124 0.123 3
Zn3CrTe4 (mp-1087545) 0.0105 0.115 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.000 3
FeCu2GeS4 (mp-917359) 0.0383 0.185 4
CoCu2GeS4 (mp-6498) 0.0382 0.055 4
CoCu2GeS4 (mp-560428) 0.0476 0.055 4
FeCu2GeS4 (mp-22053) 0.0260 0.185 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.035 4
ZnO (mp-1986) 0.0000 0.007 2
SiC (mp-8062) 0.0000 0.001 2
BAs (mp-10044) 0.0000 0.080 2
GaP (mp-2490) 0.0000 0.000 2
InSb (mp-20012) 0.0000 0.000 2
O2 (mp-1057818) 0.0000 1.882 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.136 1
Se (mp-12771) 0.0000 0.514 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/pssa.201228106
ZnTe epilayers were grown by the home-built MOVPE at atmospheric pressure on (100) GaAs substrates with the substrate (growth) temperatures of 390 (sample A), 420 (sample B), and 440C (sample C). Th [...]
10.1007/s00339-003-2389-9
The electrodeposition of zinc telluride (ZnTe) thin films on stainless steel foil substrates from an aqueous solution containing ZnSO4 (150mM) and TeO2 (0.5mM) is performed. For the deposition of st [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition ZnTe.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Zn Te
Final Energy/Atom
-2.6747 eV
Corrected Energy
-5.7714 eV
Uncorrected energy = -5.3494 eV Composition-based energy adjustment (-0.422 eV/atom x 1.0 atoms) = -0.4220 eV Corrected energy = -5.7714 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 653196
  • 77072
  • 41984
  • 184482
  • 184484
  • 52513
  • 184483
  • 653194
  • 77073
  • 653193
  • 77074
  • 653205
  • 31843
  • 185141
  • 248451
  • 162756
  • 653199
  • 104196
  • 653195
  • 77075
  • 184481
  • 43713
  • 67792
  • 603959
  • 187453
  • 653198
  • 184485
Submitted by
User remarks:
  • Zinc telluride

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)