material

InNi

ID:

mp-20997

DOI:

10.17188/1196229


Tags: Indium nickel (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
-0.094 eV

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

Energy Above Hull / Atom
0.096 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
9.24 g/cm3

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

Decomposes To
InNi
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 ↑ ↓

  • 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]
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.000 224.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 17.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 68.6
C (mp-48) <0 0 1> <1 1 1> 0.001 68.6
Ag (mp-124) <1 1 1> <1 1 1> 0.001 120.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 154.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 252.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.009 39.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.009 128.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.009 56.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.009 68.6
Au (mp-81) <1 1 1> <1 1 1> 0.010 120.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.010 99.1
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.014 158.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.015 247.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.016 126.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.018 277.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.020 118.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.022 247.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.023 274.5
Ni (mp-23) <1 0 0> <1 0 0> 0.024 49.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.025 42.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.025 51.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 128.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.027 307.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.028 223.0
Si (mp-149) <1 1 0> <1 1 0> 0.029 42.0
Al (mp-134) <1 1 0> <1 1 0> 0.029 252.1
Si (mp-149) <1 1 1> <1 1 1> 0.029 51.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.031 126.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.041 154.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.054 205.9
AlN (mp-661) <1 0 0> <1 0 0> 0.060 79.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.066 280.2
Cu (mp-30) <1 1 0> <1 1 0> 0.066 56.0
Cu (mp-30) <1 1 1> <1 1 1> 0.067 68.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.073 79.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.074 178.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.084 89.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.086 308.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.092 208.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.092 98.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.092 138.7
Bi2Te3 (mp-34202) <1 0 0> <1 1 1> 0.096 137.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.100 138.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.102 99.1
AlN (mp-661) <1 1 0> <1 0 0> 0.105 188.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.106 128.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.108 89.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.111 257.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 110 110 0 0 0
110 156 110 0 0 0
110 110 156 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
15.5 -6.4 -6.4 0 0 0
-6.4 15.5 -6.4 0 0 0
-6.4 -6.4 15.5 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
46 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
1.26
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv In_d
Final Energy/Atom
-4.3437 eV
Corrected Energy
-8.6873 eV
-8.6873 eV = -8.6873 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59432
  • 59433
  • 59434

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)