material

In2Bi

ID:

mp-23188

DOI:

10.17188/1199309


Tags: High pressure experimental phase Indium bismuthide (2/1) Bismuth indium (1/2)

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
-0.002 eV

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

Energy Above Hull / Atom
0.005 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
8.08 g/cm3

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

Decomposes To
InBi + 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 26.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 74.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 79.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 129.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 131.6
AlN (mp-661) <0 0 1> <1 0 0> 186.9
AlN (mp-661) <1 0 0> <1 1 1> 139.8
AlN (mp-661) <1 0 1> <0 0 1> 289.6
AlN (mp-661) <1 1 0> <1 0 0> 112.1
AlN (mp-661) <1 1 1> <1 0 1> 228.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 91.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 129.5
CeO2 (mp-20194) <1 1 1> <1 1 0> 259.0
GaAs (mp-2534) <1 0 0> <1 0 1> 137.2
GaAs (mp-2534) <1 1 0> <1 1 0> 194.2
GaAs (mp-2534) <1 1 1> <0 0 1> 236.9
BaF2 (mp-1029) <1 0 0> <1 0 1> 228.6
GaN (mp-804) <0 0 1> <0 0 1> 26.3
GaN (mp-804) <1 0 0> <1 0 0> 336.4
GaN (mp-804) <1 0 1> <0 0 1> 289.6
GaN (mp-804) <1 1 0> <1 1 0> 259.0
GaN (mp-804) <1 1 1> <1 0 0> 149.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 261.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 112.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 186.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 158.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 224.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 274.3
DyScO3 (mp-31120) <1 0 1> <1 1 1> 279.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 182.9
InAs (mp-20305) <1 0 0> <1 0 1> 228.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 137.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 194.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 236.9
KTaO3 (mp-3614) <1 0 0> <1 0 1> 274.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 259.0
KTaO3 (mp-3614) <1 1 1> <0 0 1> 342.3
CdS (mp-672) <0 0 1> <0 0 1> 105.3
CdS (mp-672) <1 0 0> <1 0 0> 112.1
CdS (mp-672) <1 0 1> <1 0 0> 224.3
CdS (mp-672) <1 1 0> <1 0 0> 149.5
CdS (mp-672) <1 1 1> <1 1 1> 209.7
LiF (mp-1138) <1 0 0> <1 0 1> 137.2
LiF (mp-1138) <1 1 0> <1 1 0> 194.2
LiF (mp-1138) <1 1 1> <0 0 1> 342.3
Te2W (mp-22693) <0 1 0> <1 0 1> 274.3
Te2W (mp-22693) <0 1 1> <1 0 0> 299.0
YVO4 (mp-19133) <0 0 1> <1 1 1> 209.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 184.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 210.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 46 27 0 0 0
46 51 27 0 0 0
27 27 61 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
112.5 -98.8 -6.1 0 0 0
-98.8 112.5 -6.1 0 0 0
-6.1 -6.1 21.8 0 0 0
0 0 0 70.2 0 0
0 0 0 0 70.2 0
0 0 0 0 0 422.6
Shear Modulus GV
10 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
5.74
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrBiAu (mp-31141) 0.0323 0.325 3
SrSbAu (mp-11815) 0.0265 0.315 3
BaAgSb (mp-11213) 0.0472 0.303 3
SrAgSb (mp-11217) 0.0312 0.211 3
MnSiNi (mp-567353) 0.0256 0.237 3
Ti2Ga (mp-30671) 0.0447 0.000 2
Fe2Sn (mp-510164) 0.0210 0.199 2
TlBi2 (mp-30469) 0.0472 0.011 2
Fe2Sn (mp-580763) 0.0210 0.199 2
InCu2 (mp-12118) 0.0383 0.097 2
Ti (mp-72) 0.2136 0.000 1
Li (mp-1063005) 0.0955 0.013 1
Hf (mp-1009460) 0.2030 0.042 1
Hg (mp-10861) 0.0698 0.003 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 Bi
Final Energy/Atom
-3.1176 eV
Corrected Energy
-18.7055 eV
-18.7055 eV = -18.7055 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1247
  • 616699
  • 1250
  • 616700
  • 1249
  • 1248
Submitted by
User remarks:
  • High pressure experimental phase
  • Bismuth indium (1/2)

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)