material

InNi2

ID:

mp-21092

DOI:

10.17188/1196368


Tags: Indium nickel (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
Unknown
Formation Energy / Atom
-0.027 eV

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

Energy Above Hull / Atom
0.100 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
9.16 g/cm3

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

Decomposes To
InNi + Ni
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 ↑ ↓

  • 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]
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.000 112.6
NaCl (mp-22862) <1 1 0> <0 0 1> 0.002 321.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.003 112.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 305.6
C (mp-66) <1 0 0> <1 0 1> 0.006 166.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.006 39.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.011 305.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.011 83.1
Al (mp-134) <1 1 1> <0 0 1> 0.013 112.6
Si (mp-149) <1 0 0> <1 0 1> 0.013 360.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.016 360.2
GaN (mp-804) <1 0 0> <1 0 0> 0.018 67.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.018 209.1
GaN (mp-804) <1 1 0> <1 1 0> 0.019 117.2
Ni (mp-23) <1 1 1> <0 0 1> 0.029 64.3
Ni (mp-23) <1 1 0> <1 1 0> 0.031 156.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.037 169.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.039 157.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.041 157.9
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.048 193.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.055 209.1
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.056 138.5
ZnO (mp-2133) <1 1 1> <1 1 1> 0.058 126.8
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.061 277.1
MgO (mp-1265) <1 1 1> <1 1 0> 0.061 156.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.064 156.3
Si (mp-149) <1 1 1> <0 0 1> 0.064 209.1
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.068 180.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.071 209.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.073 241.2
C (mp-48) <1 1 1> <1 0 0> 0.074 67.7
TiO2 (mp-390) <1 1 1> <1 1 0> 0.078 273.5
SiC (mp-11714) <1 0 1> <1 0 1> 0.081 193.9
BN (mp-984) <1 1 1> <1 0 0> 0.088 67.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.095 112.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.097 248.2
GaN (mp-804) <1 0 1> <1 0 0> 0.102 135.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.103 209.1
C (mp-48) <1 0 0> <1 0 1> 0.105 304.8
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.113 211.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.118 117.2
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.122 211.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.123 273.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.125 248.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.125 312.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.126 221.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.127 257.3
C (mp-48) <1 1 0> <1 0 0> 0.127 67.7
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.133 221.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.139 225.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 177 56 0 0 -0
177 191 56 0 0 0
56 56 266 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
38.2 -35.3 -0.6 0 0 0
-35.3 38.2 -0.6 0 0 0
-0.6 -0.6 4 0 0 0
0 0 0 60.7 0 0
0 0 0 0 60.7 0
0 0 0 0 0 146.9
Shear Modulus GV
32 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
8.50
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ni_pv In_d
Final Energy/Atom
-4.7856 eV
Corrected Energy
-28.7137 eV
-28.7137 eV = -28.7137 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 640098
  • 640107
  • 59436
  • 59437

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)