material

InBi

ID:

mp-23313

DOI:

10.17188/1199420


Tags: Indium bismuthide (1/1) Bismuth indium (1/1) Bismuth indide (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
0.001 eV

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

Energy Above Hull / Atom
0.002 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
8.62 g/cm3

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

Decomposes To
Bi + In2Bi
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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Ni (mp-23) <1 0 0> <0 0 1> 0.000 24.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.004 196.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.009 123.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.011 140.8
C (mp-48) <0 0 1> <1 0 1> 0.012 105.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.012 140.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 221.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.015 123.0
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.016 216.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.017 221.4
Al (mp-134) <1 1 1> <1 0 1> 0.017 140.8
Ge (mp-32) <1 1 0> <1 0 1> 0.019 140.8
GaAs (mp-2534) <1 1 0> <1 0 1> 0.023 140.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.024 221.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.026 196.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.030 123.0
Au (mp-81) <1 1 1> <1 0 0> 0.030 151.0
LiF (mp-1138) <1 1 0> <1 0 1> 0.031 70.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.034 140.8
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.035 281.5
Ge (mp-32) <1 1 1> <1 1 1> 0.037 173.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.038 302.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.046 196.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.047 123.0
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.049 105.6
GaAs (mp-2534) <1 1 1> <1 1 1> 0.051 173.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.053 106.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.056 173.0
Mg (mp-153) <1 0 1> <1 1 1> 0.056 302.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.057 221.4
AlN (mp-661) <1 0 1> <0 0 1> 0.058 270.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.058 221.4
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.058 251.6
GaN (mp-804) <1 1 1> <0 0 1> 0.058 123.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.059 173.0
Ni (mp-23) <1 1 0> <1 0 1> 0.067 35.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.068 173.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.070 226.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.070 123.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.075 276.8
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.082 71.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.084 123.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.090 251.6
Ni (mp-23) <1 1 1> <1 0 0> 0.093 125.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.095 196.8
TiO2 (mp-390) <1 0 1> <1 0 1> 0.099 316.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.101 123.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.115 316.7
CdS (mp-672) <1 0 1> <1 1 0> 0.117 320.3
Mg (mp-153) <1 1 1> <0 0 1> 0.117 123.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 32 24 0 0 0
32 57 24 0 0 0
24 24 35 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
28.9 -10.8 -12.5 0 0 0
-10.8 28.9 -12.5 0 0 0
-12.5 -12.5 45.7 0 0 0
0 0 0 44.6 0 0
0 0 0 0 44.6 0
0 0 0 0 0 59.8
Shear Modulus GV
17 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: In_d Bi
Final Energy/Atom
-3.3007 eV
Corrected Energy
-13.2027 eV
-13.2027 eV = -13.2027 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616705
  • 616707
  • 150595
  • 1252
  • 1253
  • 1254
  • 1255
  • 602728
  • 602739
  • 602738
  • 1251
  • 602740
  • 106325
  • 107640
  • 107641
  • 107642
  • 58790
  • 616703

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)