material

InNi3
ID:

mp-22784
DOI:

10.17188/1198974

Tags: Indium nickel (1/3) Indium nickel (1/3) - HP

Material Details

Final Magnetic Moment
0.770 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
-0.050 eV

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

Energy Above Hull / Atom
0.045 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
9.31 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
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]
Au (mp-81) <1 0 0> <1 0 0> 0.000 69.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 347.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 347.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.003 168.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.008 347.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.009 177.0
Ag (mp-124) <1 0 0> <1 0 0> 0.013 69.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.013 250.4
Ni (mp-23) <1 0 0> <1 0 0> 0.014 111.3
Ni (mp-23) <1 1 0> <1 1 0> 0.016 157.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.025 125.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.027 55.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.027 177.0
GaN (mp-804) <1 0 1> <1 0 0> 0.035 208.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.037 222.6
Mg (mp-153) <1 0 0> <1 0 0> 0.045 83.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.046 334.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.052 334.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.059 125.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.065 111.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.067 27.8
Mg (mp-153) <1 0 1> <1 0 0> 0.069 208.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.077 48.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.082 314.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.086 354.1
GaN (mp-804) <1 1 0> <1 1 0> 0.086 59.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.092 39.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.093 208.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.094 222.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.096 157.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.108 125.2
PbS (mp-21276) <1 1 1> <1 1 0> 0.109 314.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.115 125.2
C (mp-48) <0 0 1> <1 1 0> 0.115 78.7
CsI (mp-614603) <1 1 0> <1 1 0> 0.125 177.0
Cu (mp-30) <1 1 1> <1 0 0> 0.129 250.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.138 177.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.149 137.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.155 334.4
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.157 139.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.173 289.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.173 98.4
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.175 157.4
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.176 208.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.178 125.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.179 125.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.183 27.8
AlN (mp-661) <1 1 1> <1 1 0> 0.184 196.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.186 168.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.190 236.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
196 127 127 0 0 0
127 196 127 0 0 0
127 127 196 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
10.4 -4.1 -4.1 0 0 0
-4.1 10.4 -4.1 0 0 0
-4.1 -4.1 10.4 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
69 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
1.28
Poisson's Ratio
0.32

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.4343 0.028 4
CrFeCoNi (mp-1012640) 0.5955 0.057 4
NpSi3 (mp-20425) 0.0000 0.000 2
CaSn3 (mp-11290) 0.0000 0.000 2
EuPb3 (mp-20309) 0.0000 0.000 2
ZrRh3 (mp-229) 0.0000 0.000 2
UGe3 (mp-2607) 0.0000 0.000 2
LiCa6Ge (mp-12609) 0.0000 0.184 3
ZnCu2Ni (mp-30593) 0.4436 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.4406 0.000 3
GaCo2Ni (mp-1018060) 0.1699 0.080 3
CrCoPt2 (mp-570863) 0.2277 0.035 3
Na (mp-974558) 0.0000 0.003 1
U (mp-1008669) 0.0000 0.379 1
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.061 1
Br (mp-998861) 0.0000 0.658 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
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv In_d
Final Energy/Atom
-5.0637 eV
Corrected Energy
-20.2546 eV
-20.2546 eV = -20.2546 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59438
  • 59439
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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)