material

Sb2Te3

ID:

mp-1201

DOI:

10.17188/1188507


Tags: Antimony telluride (2/3) - phase I Antimony telluride Tellurantimony

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
-0.129 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
6.12 g/cm3

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

Decomposes To
Stable
Band Gap
0.155 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
R3m [166]
Hall
-R 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]
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 211.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 211.4
Mg (mp-153) <0 0 1> <0 0 1> 0.003 113.8
BN (mp-984) <1 1 1> <1 0 0> 0.011 135.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.012 260.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.013 211.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.015 211.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.016 211.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.018 65.0
Al (mp-134) <1 1 1> <0 0 1> 0.020 113.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 113.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.021 113.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.029 65.0
BN (mp-984) <0 0 1> <0 0 1> 0.031 16.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.037 195.1
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.038 195.1
Ni (mp-23) <1 0 0> <0 0 1> 0.044 260.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.049 113.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.052 195.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.064 260.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.064 260.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.066 243.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.067 276.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.068 276.4
BN (mp-984) <1 0 1> <0 0 1> 0.069 178.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.071 341.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.072 308.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.072 135.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.078 195.1
GaN (mp-804) <1 0 0> <0 0 1> 0.082 341.4
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.084 195.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.086 308.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.091 308.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.094 113.8
AlN (mp-661) <1 0 0> <0 0 1> 0.095 325.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.101 357.7
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.106 113.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.106 243.9
C (mp-48) <1 1 1> <1 0 0> 0.110 135.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.110 341.4
Ni (mp-23) <1 1 0> <0 0 1> 0.112 260.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.112 325.2
Ni (mp-23) <1 1 1> <0 0 1> 0.116 65.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.125 325.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.129 65.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.132 146.3
C (mp-48) <1 1 0> <1 0 0> 0.138 135.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.143 162.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.146 65.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.146 260.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 15 10 -6 -0 0
15 63 10 6 0 0
10 10 14 -0 -0 0
-6 6 -0 10 0 0
-0 0 -0 0 10 -6
0 0 0 0 -6 24
Compliance Tensor Sij (10-12Pa-1)
19.9 -4.3 -11 13.4 0 0
-4.3 19.9 -11 -13.4 0 0
-11 -11 87.4 0 0 0
13.4 -13.4 0 110.4 0 0
0 0 0 0 110.4 26.7
0 0 0 0 26.7 48.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
3.29
Poisson's Ratio
0.21

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
-3.6645 eV
Corrected Energy
-18.3225 eV
-18.3225 eV = -18.3225 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2084
  • 262171
  • 20236

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)