material

InSb

ID:

mp-10148

DOI:

10.17188/1186678

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Indium antimonide (1/1) - HP High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
0.111 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Nanoporous anodic alumina films were produced by anodizing 99.999% pure aluminum foils in 0.3 m oxalic acid at room temperature. Prior to anodization, the foils were electropolished in a solution of p [...]
A single batch of In0.1Co4Sb12 and a Co4Sb12 control were synthesized from elemental indium (Aldrich, 100 mesh, 99.99%), cobalt (Aldrich, <2m, 99.8%), and antimony (Alfa Aesar, 100 mesh, 99.5%) in e [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition InSb.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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
Submitted by
User remarks:
  • Indium antimonide (1/1) - HP
  • High pressure experimental phase

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)