material

InSb

ID:

mp-20012

DOI:

10.17188/1195188


Tags: Indium antimonide - nanocrystalline Indium antimonide Indium antimonide (1/1)

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
-0.131 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
5.38 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 186.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 228.6
AlN (mp-661) <0 0 1> <1 1 1> 0.001 76.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 44.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 62.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.001 76.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 44.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.001 76.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.002 304.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.002 186.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.002 228.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.004 308.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 220.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 220.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.020 304.8
Ge (mp-32) <1 1 0> <1 1 0> 0.020 186.7
Ge (mp-32) <1 1 1> <1 1 1> 0.020 228.6
Ni (mp-23) <1 0 0> <1 0 0> 0.021 220.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.021 308.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.022 308.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.023 304.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.024 124.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.027 76.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.028 304.8
InP (mp-20351) <1 0 0> <1 0 0> 0.029 176.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.033 352.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.033 176.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.039 352.0
Cu (mp-30) <1 0 0> <1 0 0> 0.050 220.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.054 186.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.055 352.0
Au (mp-81) <1 0 0> <1 0 0> 0.058 88.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.060 248.9
Al (mp-134) <1 1 0> <1 1 0> 0.062 186.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.065 186.7
C (mp-66) <1 0 0> <1 0 0> 0.071 220.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.073 62.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.077 352.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.082 308.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.087 186.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.097 220.0
Cu (mp-30) <1 1 0> <1 0 0> 0.104 352.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.111 186.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.113 220.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.114 186.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.120 44.0
Ag (mp-124) <1 0 0> <1 0 0> 0.121 88.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.135 352.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.135 308.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.144 220.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 27 27 0 0 0
27 51 27 0 0 0
27 27 51 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
31.1 -10.9 -10.9 0 0 0
-10.9 31.1 -10.9 0 0 0
-10.9 -10.9 31.1 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 39.1
Shear Modulus GV
20 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: In_d Sb
Final Energy/Atom
-3.5536 eV
Corrected Energy
-7.1073 eV
-7.1073 eV = -7.1073 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44331
  • 162196
  • 162197
  • 162198
  • 640411
  • 640412
  • 640413
  • 640414
  • 640415
  • 640421
  • 640424
  • 640427
  • 640428
  • 640429
  • 640431
  • 44980
  • 640439
  • 640440
  • 640441
  • 640442
  • 640443
  • 24519
  • 53966
  • 181198
  • 41445

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)