material

MgTe

ID:

mp-1039

DOI:

10.17188/1187084


Tags: Magnesium telluride - wurtzite-type Magnesium telluride (1/1) Magnesium 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
Unknown
Formation Energy / Atom
-0.880 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
3.65 g/cm3

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

Decomposes To
Stable
Band Gap
2.361 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 239.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.006 138.5
GaN (mp-804) <1 0 0> <1 0 1> 0.008 117.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.010 196.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.014 346.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.018 274.5
Mg (mp-153) <0 0 1> <0 0 1> 0.018 165.7
BN (mp-984) <1 0 0> <1 0 0> 0.019 173.1
Mg (mp-153) <1 0 0> <1 0 1> 0.019 117.6
GaSb (mp-1156) <1 1 0> <1 0 1> 0.023 274.5
GaN (mp-804) <1 0 1> <1 0 0> 0.028 173.1
CdSe (mp-2691) <1 1 0> <1 0 1> 0.031 274.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.032 276.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.033 220.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.037 349.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.041 165.7
GaN (mp-804) <1 1 1> <1 0 0> 0.044 277.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.046 239.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.046 128.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.051 165.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 165.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.052 239.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.056 92.1
SiC (mp-8062) <1 0 0> <1 1 1> 0.057 250.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.059 92.1
Al (mp-134) <1 1 0> <0 0 1> 0.061 92.1
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.064 250.9
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.066 313.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.068 119.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.069 69.2
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.070 250.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.074 73.6
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.074 274.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.080 147.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.080 73.6
Al (mp-134) <1 0 0> <0 0 1> 0.083 128.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.084 73.6
CdS (mp-672) <1 1 1> <0 0 1> 0.086 257.8
PbSe (mp-2201) <1 0 0> <1 1 1> 0.090 313.7
C (mp-48) <1 1 1> <1 1 0> 0.098 239.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.098 173.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.098 117.6
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.106 274.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.108 55.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.108 294.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.112 235.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.114 220.9
GaSb (mp-1156) <1 0 0> <1 1 1> 0.115 313.7
InAs (mp-20305) <1 1 0> <1 0 1> 0.119 274.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.122 349.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 27 24 0 0 0
27 52 24 0 0 0
24 24 56 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
28.6 -11.8 -7.1 0 0 0
-11.8 28.6 -7.1 0 0 0
-7.1 -7.1 23.7 0 0 0
0 0 0 93.8 0 0
0 0 0 0 93.8 0
0 0 0 0 0 80.9
Shear Modulus GV
12 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.10824 0.00000
0.00000 0.00000 0.00000 -0.10824 0.00000 0.00000
-0.10807 -0.10807 0.22304 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.22304 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.45 -0.00 0.00
-0.00 5.45 -0.00
-0.00 0.00 5.56
Dielectric Tensor εij (total)
7.83 -0.00 -0.00
-0.00 7.83 -0.00
-0.00 -0.00 8.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.49
Polycrystalline dielectric constant εpoly
(total)
8.00
Refractive Index n
2.34
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Te
Final Energy/Atom
-3.2476 eV
Corrected Energy
-12.9904 eV
-12.9904 eV = -12.9904 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 642883
  • 52363
  • 168348
  • 642882

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)