mp-571195: ZnTe (trigonal, P3

material

ZnTe

ID:

mp-571195

DOI:

10.17188/1276134

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Warnings: [?]

Large change in a lattice parameter during relaxation.
Large change in volume during relaxation.

Tags: High pressure experimental phase

Material Details

Final Magnetic Moment 0.000 μ_B 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 -0.465 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.003 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 ZnTe
Band Gap 1.069 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 P3₁ [144]
Hall P 31
Point Group 3
Crystal System trigonal

Electronic Structure

Topological data for ICSD ID 80076 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure

Density of States

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

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

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:

No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.

substrate material	substrate orientation	film orientation	MCIA^† [Å²]
KCl (mp-23193)	<1 1 0>	<1 1 0>	243.2
KCl (mp-23193)	<1 1 1>	<0 0 1>	215.3
DyScO₃ (mp-31120)	<0 0 1>	<1 1 0>	243.2
DyScO₃ (mp-31120)	<0 1 1>	<1 0 0>	280.9
DyScO₃ (mp-31120)	<1 0 1>	<1 0 0>	327.7
InAs (mp-20305)	<1 0 0>	<1 0 0>	187.2
InAs (mp-20305)	<1 1 0>	<1 1 0>	162.2
InAs (mp-20305)	<1 1 1>	<0 0 1>	66.2
LaAlO₃ (mp-2920)	<0 0 1>	<0 0 1>	215.3
LaAlO₃ (mp-2920)	<1 0 0>	<1 0 0>	140.4
LaAlO₃ (mp-2920)	<1 0 1>	<0 0 1>	215.3
LaAlO₃ (mp-2920)	<1 1 0>	<1 1 0>	243.2
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	327.7
ZnSe (mp-1190)	<1 1 0>	<0 0 1>	331.2
AlN (mp-661)	<0 0 1>	<0 0 1>	215.3
AlN (mp-661)	<1 0 0>	<0 0 1>	331.2
AlN (mp-661)	<1 0 1>	<0 0 1>	198.7
AlN (mp-661)	<1 1 0>	<1 0 1>	198.6
AlN (mp-661)	<1 1 1>	<1 0 0>	234.0
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	327.7
KTaO₃ (mp-3614)	<1 1 1>	<0 0 1>	115.9
CeO₂ (mp-20194)	<1 0 0>	<0 0 1>	149.0
CeO₂ (mp-20194)	<1 1 0>	<1 1 0>	81.1
CeO₂ (mp-20194)	<1 1 1>	<0 0 1>	49.7
GaAs (mp-2534)	<1 0 0>	<1 0 0>	327.7
GaAs (mp-2534)	<1 1 0>	<0 0 1>	331.2
BaF₂ (mp-1029)	<1 0 0>	<1 0 1>	198.6
BaF₂ (mp-1029)	<1 1 0>	<1 1 0>	162.2
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	66.2
CdS (mp-672)	<0 0 1>	<0 0 1>	198.7
CdS (mp-672)	<1 0 0>	<1 0 0>	234.0
CdS (mp-672)	<1 1 0>	<1 1 1>	248.2
CdS (mp-672)	<1 1 1>	<0 0 1>	314.6
LiF (mp-1138)	<1 0 0>	<1 0 0>	327.7
LiF (mp-1138)	<1 1 1>	<0 0 1>	115.9
GaN (mp-804)	<0 0 1>	<0 0 1>	115.9
GaN (mp-804)	<1 0 0>	<1 0 0>	234.0
GaN (mp-804)	<1 0 1>	<1 1 1>	248.2
GaN (mp-804)	<1 1 0>	<1 0 1>	198.6
GaN (mp-804)	<1 1 1>	<1 0 0>	234.0
SiO₂ (mp-6930)	<0 0 1>	<0 0 1>	66.2
SiO₂ (mp-6930)	<1 0 0>	<0 0 1>	281.5
SiO₂ (mp-6930)	<1 0 1>	<0 0 1>	331.2
Te₂W (mp-22693)	<0 1 0>	<1 1 0>	162.2
Te₂W (mp-22693)	<0 1 1>	<1 0 0>	234.0
SiO₂ (mp-6930)	<1 1 0>	<0 0 1>	331.2
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	162.2
TePb (mp-19717)	<1 0 0>	<0 0 1>	347.7
TePb (mp-19717)	<1 1 0>	<1 1 0>	243.2
TePb (mp-19717)	<1 1 1>	<0 0 1>	215.3

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
61	31	31	2	-3	-3
31	61	31	3	-2	-3
31	31	61	3	-3	-2
2	3	3	27	2	2
-3	-2	-3	2	27	-2
-3	-3	-2	2	-2	27

Compliance Tensor Sij (10^-12Pa^-1)
25.7	-8.7	-8.7	-0.6	1.1	1.1
-8.7	25.7	-8.7	-1.1	0.6	1.1
-8.7	-8.7	25.7	-1.1	1.1	0.6
-0.6	-1.1	-1.1	37.9	-3.6	-3.6
1.1	0.6	1.1	-3.6	37.9	3.6
1.1	1.1	0.6	-3.6	3.6	37.9

Shear Modulus G_V 22 GPa	Bulk Modulus K_V 41 GPa
Shear Modulus G_R 20 GPa	Bulk Modulus K_R 40 GPa
Shear Modulus G_VRH 21 GPa	Bulk Modulus K_VRH 41 GPa
Elastic Anisotropy 0.55	Poisson's Ratio 0.28

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	-0.08350	-0.11540
-0.11540	0.11540	0.00000	-0.08350	0.00000	0.00000
-0.07244	-0.07244	0.14477	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.18332 C/m²

Crystallographic Direction v_max
-0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
9.19	-0.00	0.00
0.00	9.19	0.00
0.00	0.00	9.21

Dielectric Tensor ε_ij (total)
12.20	-0.00	0.00
0.00	12.20	-0.00
0.00	-0.00	12.21

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

9.20

Polycrystalline dielectric constant ε_poly
(total)

12.20

Refractive Index n

3.03

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
In₂AsSe (mp-676682)	0.0949	0.136	3
Cu₃AsSe₄ (mp-675626)	0.1061	0.000	3
In₄As₃Se (mp-685956)	0.0997	0.066	3
BC₂N (mp-30148)	0.1015	0.542	3
BC₂N (mp-1079201)	0.1010	0.888	3
ZnCu₂GeS₄ (mp-6408)	0.1257	0.000	4
ZnCu₂GeTe₄ (mp-1078420)	0.1158	0.004	4
ZnCu₂GeSe₄ (mp-10824)	0.1108	0.002	4
FeCu₂GeSe₄ (mp-1087471)	0.1168	0.038	4
ZnCu₂GeTe₄ (mp-12854)	0.1091	0.004	4
BeP₂ (mp-27148)	0.0838	0.000	2
CuI (mp-22895)	0.0915	0.002	2
CuI (mp-673245)	0.1307	0.009	2
BC₇ (mp-1095030)	0.1202	0.274	2
SiGe (mp-1096549)	0.0875	0.020	2
Si (mp-149)	0.1582	0.000	1
Sn (mp-117)	0.1582	0.000	1
C (mp-66)	0.1582	0.135	1
Ge (mp-32)	0.1582	0.000	1
Se (mp-12771)	0.1582	0.509	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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 [...]

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 -2.6726 eV
Corrected Energy -16.0357 eV How do we arrive at this value? -16.0357 eV = -16.0357 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

80076

Submitted by

Materials Project

User remarks:

Zinc telluride - I
High pressure experimental phase

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)

Stiffness Tensor Cij (GPa)
61	31	31	2	-3	-3
31	61	31	3	-2	-3
31	31	61	3	-3	-2
2	3	3	27	2	2
-3	-2	-3	2	27	-2
-3	-3	-2	2	-2	27

Stiffness Tensor Cij (GPa)
61	31	31	2	-3	-3
31	61	31	3	-2	-3
31	31	61	3	-3	-2
2	3	3	27	2	2
-3	-2	-3	2	27	-2
-3	-3	-2	2	-2	27

material

ZnTe

ID:

mp-571195

DOI:

10.17188/1276134

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

Stiffness Tensor Cij (GPa)
61	31	31	2	-3	-3
31	61	31	3	-2	-3
31	31	61	3	-3	-2
2	3	3	27	2	2
-3	-2	-3	2	27	-2
-3	-3	-2	2	-2	27