material

Sb2Te

ID:

mp-6997

DOI:

10.17188/1285559


Tags: Antimony telluride (2/1)

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
-0.064 eV

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

Energy Above Hull / Atom
0.019 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
6.28 g/cm3

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

Decomposes To
Sb16Te3 + Sb2Te3
Band Gap
0.000 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 198.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.003 66.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 66.0
BN (mp-984) <1 0 1> <0 0 1> 0.008 181.6
BN (mp-984) <1 1 1> <1 0 1> 0.009 238.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 66.0
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.011 363.2
C (mp-66) <1 1 1> <0 0 1> 0.016 66.0
CdS (mp-672) <0 0 1> <0 0 1> 0.016 198.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.017 198.1
AlN (mp-661) <1 0 0> <0 0 1> 0.020 330.1
C (mp-48) <0 0 1> <0 0 1> 0.020 148.6
BN (mp-984) <0 0 1> <0 0 1> 0.021 16.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.023 66.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.026 346.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 346.6
GaN (mp-804) <0 0 1> <0 0 1> 0.031 115.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.033 115.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.033 115.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.036 66.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 115.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.042 346.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.042 214.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.047 214.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.061 311.4
GaSe (mp-1943) <1 1 0> <1 0 0> 0.063 233.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.063 311.4
GaSe (mp-1943) <1 0 0> <1 1 0> 0.064 134.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.069 247.6
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.071 313.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.073 330.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.073 264.1
Mg (mp-153) <0 0 1> <0 0 1> 0.077 115.5
AlN (mp-661) <0 0 1> <0 0 1> 0.078 214.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.079 66.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.087 198.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.088 148.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.088 77.8
TiO2 (mp-390) <1 0 1> <0 0 1> 0.096 313.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.101 155.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.103 264.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.105 264.1
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.106 313.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.107 66.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.109 214.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.111 311.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.113 313.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.115 264.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
77 21 21 -15 0 0
21 77 21 15 0 0
21 21 34 -0 -0 0
-15 15 -0 27 0 0
0 0 -0 0 27 -15
0 0 0 0 -15 28
Compliance Tensor Sij (10-12Pa-1)
19.4 -5.6 -8.5 13.8 0 0
-5.6 19.4 -8.5 -13.8 0 0
-8.5 -8.5 40.1 0 0 0
13.8 -13.8 0 52 0 0
0 0 0 0 52 27.6
0 0 0 0 27.6 50.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
2.38
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sb Te
Final Energy/Atom
-3.8605 eV
Corrected Energy
-34.7449 eV
-34.7449 eV = -34.7449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69557

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)