material

InSb

ID:

mp-10149

DOI:

10.17188/1186679


Tags: High pressure experimental phase 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
NM
Formation Energy / Atom
0.025 eV

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

Energy Above Hull / Atom
0.128 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

Electronic Structure

Topological data for ICSD ID 44642 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
LuS (mp-656) 0.0000 0.000 2
CdSe (mp-1055) 0.0000 0.146 2
TmN (mp-1975) 0.0000 0.000 2
HoSe (mp-464) 0.0000 0.000 2
NpBi (mp-22912) 0.0000 0.087 2
As (mp-10) 0.0000 0.126 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 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
-3.4154 eV
Corrected Energy
-7.0228 eV
Uncorrected energy = -6.8308 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -7.0228 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44642
Submitted by
User remarks:
  • High pressure experimental phase
  • Indium antimonide (1/1) - HP

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)