material

InNi

ID:

mp-19876

DOI:

10.17188/1195065

Warnings: [?]
  1. Volume change > 20.0%

Tags: Indium nickel (1/1) Nickel 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
-0.190 eV

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

Energy Above Hull / Atom
0.000 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
8.21 g/cm3

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

Decomposes To
Stable
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
P6/mmm [191]
Hall
-P 6 2
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]
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.4
Ni (mp-23) <1 0 0> <1 0 0> 0.004 184.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 115.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.021 168.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.021 168.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.036 230.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.046 138.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.056 69.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.059 239.8
Mg (mp-153) <1 1 0> <1 0 0> 0.063 115.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.067 48.1
Mg (mp-153) <0 0 1> <0 0 1> 0.067 168.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.069 333.4
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.070 233.4
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.071 276.9
GaN (mp-804) <0 0 1> <0 0 1> 0.078 168.4
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.081 239.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.087 276.9
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.093 186.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.096 346.1
C (mp-48) <1 0 0> <1 0 1> 0.098 233.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.099 138.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.102 159.9
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.105 115.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.116 319.7
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.127 119.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.137 346.1
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.163 266.7
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.166 266.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.168 300.0
BN (mp-984) <0 0 1> <0 0 1> 0.170 72.2
LaF3 (mp-905) <1 0 1> <1 1 1> 0.170 140.0
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.172 140.0
CdS (mp-672) <0 0 1> <1 0 1> 0.181 233.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.190 159.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.193 230.7
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.194 279.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.209 168.4
PbSe (mp-2201) <1 0 0> <1 0 1> 0.222 233.4
BN (mp-984) <1 1 1> <1 0 0> 0.227 69.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.228 276.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.228 159.9
GaSb (mp-1156) <1 0 0> <1 0 1> 0.231 233.4
TiO2 (mp-390) <1 0 1> <1 0 0> 0.232 276.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.233 24.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.236 319.7
CdSe (mp-2691) <1 0 0> <1 0 1> 0.244 233.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.245 72.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.249 159.9
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.249 233.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 79 54 0 0 0
79 178 54 0 0 0
54 54 197 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.3 -2.9 -1.2 0 0 0
-2.9 7.3 -1.2 0 0 0
-1.2 -1.2 5.7 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 20.3
Shear Modulus GV
51 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv In_d
Final Energy/Atom
-4.4396 eV
Corrected Energy
-26.6378 eV
-26.6378 eV = -26.6378 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161123
  • 161124
  • 161125
  • 161126
  • 59435
  • 640117
  • 161111
  • 161114

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)