material

In3Sb
ID:

mp-1021668
DOI:

10.17188/1354938

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
0.022 eV

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

Energy Above Hull / Atom
0.086 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
6.84 g/cm3

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

Decomposes To
InSb + In
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
C (mp-48) <0 0 1> <1 1 1> 162.1
C (mp-48) <1 0 0> <1 1 0> 231.6
C (mp-48) <1 0 1> <1 1 0> 165.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 350.9
AlN (mp-661) <0 0 1> <1 1 1> 162.1
AlN (mp-661) <1 0 0> <1 1 0> 297.8
AlN (mp-661) <1 0 1> <1 0 0> 257.4
AlN (mp-661) <1 1 1> <1 0 0> 117.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 117.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 132.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 162.1
GaAs (mp-2534) <1 0 0> <1 1 1> 202.6
GaAs (mp-2534) <1 1 0> <1 1 0> 99.3
GaAs (mp-2534) <1 1 1> <1 1 1> 162.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 187.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 283.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 283.7
SiO2 (mp-6930) <1 1 1> <1 0 0> 210.6
KCl (mp-23193) <1 0 0> <1 0 0> 210.6
KCl (mp-23193) <1 1 1> <1 1 1> 283.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 350.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 264.7
DyScO3 (mp-31120) <1 0 0> <1 1 1> 283.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 280.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 304.2
InAs (mp-20305) <1 0 0> <1 0 0> 187.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 304.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 132.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 162.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 210.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 66.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 140.4
InP (mp-20351) <1 0 0> <1 0 0> 187.2
InP (mp-20351) <1 1 0> <1 1 0> 99.3
Te2W (mp-22693) <0 0 1> <1 0 0> 210.6
Te2W (mp-22693) <0 1 0> <1 0 0> 210.6
Te2W (mp-22693) <0 1 1> <1 0 0> 117.0
Te2W (mp-22693) <1 1 1> <1 1 0> 231.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 297.8
CdWO4 (mp-19387) <1 0 0> <1 1 1> 121.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 350.9
TePb (mp-19717) <1 0 0> <1 0 0> 210.6
TePb (mp-19717) <1 1 1> <1 1 1> 283.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 234.0
Te2Mo (mp-602) <1 0 1> <1 1 0> 231.6
Ni (mp-23) <1 0 0> <1 1 1> 121.6
Ni (mp-23) <1 1 0> <1 0 0> 117.0
Ni (mp-23) <1 1 1> <1 0 0> 163.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 121.6
GaSe (mp-1943) <0 0 1> <1 1 1> 162.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
35 38 38 0 0 0
38 35 38 0 0 0
38 38 35 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
-205 107 107 0 0 0
107 -205 107 0 0 0
107 107 -205 0 0 0
0 0 0 340.1 0 0
0 0 0 0 340.1 0
0 0 0 0 0 340.1
Shear Modulus GV
1 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
-10 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
-5.26
Poisson's Ratio
0.65

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
Co3Mo (mp-1008279) 0.0000 0.052 2
TiOs3 (mp-980203) 0.0000 0.210 2
HoGa3 (mp-2688) 0.0000 0.005 2
DyPt3 (mp-2465) 0.0000 0.000 2
PaRh3 (mp-30825) 0.0000 0.000 2
Sr (mp-76) 0.0000 0.000 1
N2 (mp-1056857) 0.0000 0.000 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.014 1
Pd (mp-1056438) 0.0000 0.000 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
None
U Values
--
Pseudopotentials
VASP PAW: In_d Sb
Final Energy/Atom
-3.0533 eV
Corrected Energy
-12.2132 eV
-12.2132 eV = -12.2132 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)