material

InSb

ID:

mp-10148

DOI:

10.17188/1186678

Warnings: [?]
  1. High pressure experimental phase.
  2. Large change in a lattice parameter during relaxation.
  3. Large change in b lattice parameter during relaxation.
  4. Large change in c lattice parameter during relaxation.
  5. Large change in volume during relaxation.
  6. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Indium antimonide (1/1) - HP

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
0.107 eV

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

Energy Above Hull / Atom
0.238 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
7.12 g/cm3

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

Decomposes To
InSb
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
C (mp-48) <1 0 0> <1 0 0> -0.220 58.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> -0.127 275.5
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.111 304.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.106 145.0
GaP (mp-2490) <1 1 1> <1 0 0> -0.104 261.0
Si (mp-149) <1 1 1> <1 0 0> -0.101 261.0
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.099 261.0
SiO2 (mp-6930) <1 0 1> <1 0 0> -0.093 319.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> -0.092 266.5
LiAlO2 (mp-3427) <1 1 1> <1 1 0> -0.089 164.0
ZrO2 (mp-2858) <1 0 -1> <1 1 0> -0.089 143.5
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.082 261.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> -0.080 164.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.079 217.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> -0.060 348.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> -0.058 164.0
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.054 102.5
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.051 143.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> -0.048 87.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> -0.041 225.5
BN (mp-984) <1 0 0> <1 0 0> -0.039 58.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.035 130.5
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.035 61.5
CsI (mp-614603) <1 1 1> <1 0 0> -0.030 217.5
Au (mp-81) <1 1 1> <1 0 0> -0.013 362.5
BN (mp-984) <0 0 1> <1 1 0> -0.013 82.0
AlN (mp-661) <1 1 0> <1 1 0> -0.008 82.0
Te2Mo (mp-602) <1 0 0> <1 1 0> -0.006 164.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> -0.004 143.5
GaSe (mp-1943) <1 0 1> <1 0 0> -0.001 275.5
GaSe (mp-1943) <1 0 0> <1 0 0> -0.000 203.0
Al (mp-134) <1 0 0> <1 0 0> 0.000 130.5
Al (mp-134) <1 1 0> <1 1 0> 0.000 184.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 72.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 164.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 14.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.001 101.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 164.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 217.5
Ag (mp-124) <1 1 1> <1 0 0> 0.002 362.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.002 348.6
C (mp-48) <0 0 1> <1 1 1> 0.003 100.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.003 164.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 130.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 184.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.007 72.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.008 130.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.009 184.5
SiC (mp-7631) <1 1 1> <1 0 0> 0.009 246.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.011 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 51 51 0 0 0
51 32 51 0 0 0
51 51 32 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
-33.2 20.3 20.3 0 0 0
20.3 -33.2 20.3 0 0 0
20.3 20.3 -33.2 0 0 0
0 0 0 74.1 0 0
0 0 0 0 74.1 0
0 0 0 0 0 74.1
Shear Modulus GV
4 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
596 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
300 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
-4.96
Poisson's Ratio
-0.54

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: In_d Sb
Final Energy/Atom
-3.3155 eV
Corrected Energy
-6.6310 eV
-6.6310 eV = -6.6310 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44641

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)