material

MgTe2

ID:

mp-2604

DOI:

10.17188/1201097


Tags: Magnesium pertelluride Magnesium ditelluride Magnesium telluride (1/2)

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
-0.579 eV

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

Energy Above Hull / Atom
0.007 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
5.17 g/cm3

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

Decomposes To
MgTe + Te
Band Gap
1.116 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
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]
AlN (mp-661) <0 0 1> <1 1 1> 0.000 262.6
BN (mp-984) <0 0 1> <1 1 1> 0.000 87.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.000 151.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.003 87.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.007 214.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.015 252.7
AlN (mp-661) <1 0 0> <1 0 0> 0.017 252.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.026 252.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.028 214.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.028 262.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.031 285.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.033 151.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.036 285.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.036 214.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.036 262.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.037 87.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.041 285.9
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.043 262.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.044 71.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.044 87.5
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.044 87.5
C (mp-66) <1 0 0> <1 0 0> 0.054 50.5
C (mp-66) <1 1 0> <1 1 0> 0.055 71.5
C (mp-66) <1 1 1> <1 1 1> 0.055 87.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.056 202.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.062 214.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.068 214.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.072 252.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.081 285.9
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.081 285.9
GaAs (mp-2534) <1 1 1> <1 1 0> 0.083 285.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.083 252.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.084 285.9
Ge (mp-32) <1 1 0> <1 1 0> 0.086 142.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.090 252.7
Ge (mp-32) <1 1 1> <1 1 0> 0.100 285.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.108 252.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.141 252.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.143 214.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.143 252.7
CdSe (mp-2691) <1 1 1> <1 1 1> 0.143 262.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.146 142.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.150 202.1
AlN (mp-661) <1 1 0> <1 1 0> 0.151 214.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.176 214.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.177 262.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.186 214.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.191 142.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.193 252.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.194 285.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
64 24 24 0 0 0
24 64 24 0 0 0
24 24 64 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
19.6 -5.4 -5.4 0 0 0
-5.4 19.6 -5.4 0 0 0
-5.4 -5.4 19.6 0 0 0
0 0 0 43.8 0 0
0 0 0 0 43.8 0
0 0 0 0 0 43.8
Shear Modulus GV
22 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
10.43 0.00 0.00
-0.00 10.43 -0.00
-0.00 0.00 10.43
Dielectric Tensor εij (total)
14.77 -0.00 0.00
-0.00 14.77 0.00
0.00 0.00 14.77
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.43
Polycrystalline dielectric constant εpoly
(total)
14.77
Refractive Index n
3.23
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Te
Final Energy/Atom
-3.2054 eV
Corrected Energy
-38.4644 eV
-38.4644 eV = -38.4644 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 642881
  • 41733
  • 30390

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)