material

MgTe

ID:

mp-13033

DOI:

10.17188/1189339


Tags: Magnesium telluride - zinc blende-type, hypothetical 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
-0.879 eV

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

Energy Above Hull / Atom
0.001 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
MgTe
Band Gap
2.319 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

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 212.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.000 212.1
Cu (mp-30) <1 0 0> <1 0 0> 0.002 169.7
Cu (mp-30) <1 1 1> <1 1 1> 0.002 293.9
MgO (mp-1265) <1 1 1> <1 1 1> 0.004 220.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 212.1
BN (mp-984) <1 0 1> <1 1 1> 0.010 220.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.025 293.9
CdS (mp-672) <0 0 1> <1 1 1> 0.035 293.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.045 296.9
GaN (mp-804) <0 0 1> <1 1 0> 0.046 179.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.049 220.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.052 293.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.052 293.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.053 293.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.053 220.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.068 299.9
Ni (mp-23) <1 0 0> <1 0 0> 0.069 212.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.069 339.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.070 299.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.075 239.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.080 212.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.081 339.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.094 146.9
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.096 299.9
LaF3 (mp-905) <1 0 0> <1 0 0> 0.100 212.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.103 42.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.106 299.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.110 293.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.111 60.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.111 84.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.113 73.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.116 169.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.116 212.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.116 212.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.123 60.0
C (mp-66) <1 1 0> <1 0 0> 0.123 339.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.124 239.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.125 212.1
Mg (mp-153) <0 0 1> <1 0 0> 0.127 212.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.127 293.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.129 239.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.133 212.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.134 127.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.137 179.9
NaCl (mp-22862) <1 1 1> <1 1 1> 0.140 220.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.140 339.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.142 296.9
CdS (mp-672) <1 1 1> <1 0 0> 0.142 212.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.153 179.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
42 28 28 0 0 0
28 42 28 0 0 0
28 28 42 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
49.5 -19.6 -19.6 0 0 0
-19.6 49.5 -19.6 0 0 0
-19.6 -19.6 49.5 0 0 0
0 0 0 57.1 0 0
0 0 0 0 57.1 0
0 0 0 0 0 57.1
Shear Modulus GV
13 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
1.00
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.15484 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15484 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.15484
Piezoelectric Modulus ‖eijmax
0.08940 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.50 0.00 0.00
-0.00 5.50 0.00
-0.00 -0.00 5.50
Dielectric Tensor εij (total)
7.98 0.00 0.00
0.00 7.98 0.00
0.00 0.00 7.98
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.50
Polycrystalline dielectric constant εpoly
(total)
7.98
Refractive Index n
2.35
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Te
Final Energy/Atom
-3.2467 eV
Corrected Energy
-6.4934 eV
-6.4934 eV = -6.4934 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159402
  • 168347

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)