material

InSb

ID:

mp-10149

DOI:

10.17188/1186679

Warnings: [?]
  1. High pressure experimental phase.
  2. 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
0.017 eV

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

Energy Above Hull / Atom
0.148 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
6.77 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
Fm3m [225]
Hall
-F 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]
Cu (mp-30) <1 0 0> <1 0 0> 0.000 340.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 65.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 65.4
GaN (mp-804) <1 1 0> <1 1 0> 0.002 320.6
BN (mp-984) <0 0 1> <1 1 1> 0.003 65.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.004 196.3
Mg (mp-153) <1 1 1> <1 0 0> 0.004 151.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.004 160.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.005 151.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.005 196.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.006 188.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.006 188.9
AlN (mp-661) <0 0 1> <1 1 1> 0.007 261.8
GaN (mp-804) <1 0 1> <1 1 0> 0.007 267.2
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.010 151.1
C (mp-66) <1 0 0> <1 1 0> 0.015 267.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.016 264.5
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.017 261.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.021 196.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.023 261.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.023 261.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.024 151.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.025 213.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.025 196.3
Al (mp-134) <1 1 1> <1 1 1> 0.025 196.3
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.028 261.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 151.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.036 160.3
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.039 188.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.039 264.5
Mg (mp-153) <1 1 0> <1 1 0> 0.040 320.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.041 226.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.041 264.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.045 213.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.046 264.5
SiC (mp-8062) <1 1 1> <1 0 0> 0.047 264.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.048 267.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.059 65.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.060 261.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.061 261.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.062 53.4
Si (mp-149) <1 0 0> <1 0 0> 0.063 151.1
SiC (mp-7631) <1 0 1> <1 0 0> 0.064 188.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.069 151.1
Ge (mp-32) <1 0 0> <1 0 0> 0.070 302.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.070 37.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.071 65.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.073 261.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.075 53.4
Cu (mp-30) <1 1 1> <1 0 0> 0.076 113.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
97 26 26 0 0 0
26 97 26 0 0 0
26 26 97 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
11.7 -2.5 -2.5 0 0 0
-2.5 11.7 -2.5 0 0 0
-2.5 -2.5 11.7 0 0 0
0 0 0 176.3 0 0
0 0 0 0 176.3 0
0 0 0 0 0 176.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
5.22
Poisson's Ratio
0.38

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi6O6F (mp-765554) 0.2658 0.060 4
Li2TiCrO4 (mp-773295) 0.2736 0.085 4
LiNiOF (mp-765787) 0.2509 0.041 4
LiNi4O4F (mp-765814) 0.2638 0.066 4
Li2FeCuO4 (mp-773460) 0.2552 0.045 4
TmN (mp-1975) 0.0000 0.000 2
NpBi (mp-22912) 0.0000 0.127 2
LuS (mp-656) 0.0000 0.000 2
KCl (mp-23193) 0.0000 0.000 2
CdSe (mp-1055) 0.0000 0.146 2
KNaH2 (mp-1007637) 0.0000 0.055 3
MnCdO2 (mp-763469) 0.0000 0.053 3
ScH4Pd3 (mp-981386) 0.0000 0.035 3
CaCdO2 (mp-753287) 0.0000 0.000 3
RbNaH2 (mp-999274) 0.0000 0.105 3
As (mp-10) 0.0000 0.107 1
Sc (mp-1008681) 0.0000 0.716 1
C (mp-998866) 0.0000 2.757 1
Ca (mp-10683) 0.0000 0.396 1
Se (mp-7755) 0.0000 0.181 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-3.4055 eV
Corrected Energy
-6.8111 eV
-6.8111 eV = -6.8111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44642

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)