material

SnTe

ID:

mp-16364

DOI:

10.17188/1191837

Warnings: [?]
  1. Volume change > 20.0%

Tags: Tin 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
-0.034 eV

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

Energy Above Hull / Atom
0.252 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
4.34 g/cm3

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

Decomposes To
SnTe
Band Gap
0.240 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaN (mp-804) <1 0 0> <1 1 1> -0.215 271.0
AlN (mp-661) <1 0 0> <1 0 0> -0.172 156.5
MgO (mp-1265) <1 1 1> <1 0 0> -0.172 156.5
LiF (mp-1138) <1 1 1> <1 0 0> -0.172 260.8
SiO2 (mp-6930) <0 0 1> <1 0 0> -0.168 260.8
BN (mp-984) <0 0 1> <1 0 0> -0.160 260.8
Mg (mp-153) <1 1 0> <1 0 0> -0.158 260.8
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.155 260.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.154 260.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.081 260.8
LiAlO2 (mp-3427) <0 0 1> <1 1 1> -0.070 271.0
GaSe (mp-1943) <0 0 1> <1 0 0> -0.068 260.8
Te2W (mp-22693) <0 0 1> <1 1 0> -0.065 221.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> -0.037 260.8
Ni (mp-23) <1 1 1> <1 0 0> -0.035 260.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.035 260.8
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.029 260.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.022 260.8
BN (mp-984) <1 0 0> <1 0 0> -0.020 156.5
C (mp-48) <1 1 0> <1 1 0> -0.018 295.1
ZrO2 (mp-2858) <0 0 1> <1 1 0> -0.011 221.3
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.010 221.3
GaTe (mp-542812) <1 0 1> <1 1 0> -0.009 295.1
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.008 221.3
BN (mp-984) <1 1 0> <1 1 1> -0.001 271.0
AlN (mp-661) <0 0 1> <1 1 0> -0.000 295.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 260.8
Au (mp-81) <1 1 1> <1 1 1> 0.000 90.3
Au (mp-81) <1 1 0> <1 1 0> 0.000 73.8
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.001 208.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 52.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 208.6
Ni (mp-23) <1 1 0> <1 1 0> 0.003 295.1
Ni (mp-23) <1 0 0> <1 0 0> 0.003 208.6
Cu (mp-30) <1 1 1> <1 1 1> 0.003 90.3
Cu (mp-30) <1 1 0> <1 1 0> 0.003 73.8
Cu (mp-30) <1 0 0> <1 0 0> 0.003 52.2
Mg (mp-153) <0 0 1> <1 1 1> 0.006 271.0
Ag (mp-124) <1 1 1> <1 1 1> 0.007 90.3
Ag (mp-124) <1 1 0> <1 1 0> 0.007 73.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.009 260.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.011 221.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.016 260.8
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.017 295.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.021 221.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.022 221.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.024 271.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.024 271.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.024 221.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.026 260.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 25 25 0 0 0
25 29 25 0 0 0
25 25 29 0 0 0
0 0 0 -8 0 0
0 0 0 0 -8 0
0 0 0 0 0 -8
Compliance Tensor Sij (10-12Pa-1)
168.5 -77.8 -77.8 0 0 0
-77.8 168.5 -77.8 0 0 0
-77.8 -77.8 168.5 0 0 0
0 0 0 -123.9 0 0
0 0 0 0 -123.9 0
0 0 0 0 0 -123.9
Shear Modulus GV
-4 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
-7.47
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sn_d Te
Final Energy/Atom
-3.6100 eV
Corrected Energy
-7.2199 eV
-7.2199 eV = -7.2199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53956

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)