material

InNi3

ID:

mp-22469

DOI:

10.17188/1198351


Tags: Nickel indium (3/1) - gamma

Material Details

Final Magnetic Moment
1.244 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
-0.068 eV

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

Energy Above Hull / Atom
0.027 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 + 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]
Ge (mp-32) <1 1 1> <0 0 1> 0.001 172.8
BN (mp-984) <1 0 1> <1 0 1> 0.003 100.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.007 296.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.008 222.1
C (mp-66) <1 0 0> <1 0 1> 0.013 267.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.020 172.8
Cu (mp-30) <1 1 1> <0 0 1> 0.021 296.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.022 172.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.024 90.4
PbS (mp-21276) <1 1 1> <1 1 0> 0.026 313.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.026 180.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.027 67.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.032 320.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.039 24.7
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.042 274.1
PbSe (mp-2201) <1 0 0> <1 0 1> 0.044 234.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.044 172.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.045 24.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.048 74.0
CdS (mp-672) <1 0 1> <1 1 0> 0.050 195.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.058 226.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.059 98.7
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.061 158.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.068 274.1
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.070 320.8
GaSb (mp-1156) <1 0 0> <1 0 1> 0.071 234.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.075 90.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.076 320.8
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.078 267.8
AlN (mp-661) <1 0 0> <1 0 0> 0.081 158.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.088 320.8
BaF2 (mp-1029) <1 0 0> <1 0 1> 0.088 234.3
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.098 138.9
CdSe (mp-2691) <1 0 0> <1 0 1> 0.099 234.3
C (mp-66) <1 1 0> <1 0 1> 0.103 267.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.105 195.8
Ni (mp-23) <1 1 0> <1 1 1> 0.108 138.9
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.110 277.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.119 274.1
Al (mp-134) <1 0 0> <1 1 1> 0.128 277.7
CdTe (mp-406) <1 1 0> <1 1 1> 0.131 185.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.133 49.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.134 226.1
C (mp-48) <0 0 1> <0 0 1> 0.139 98.7
GaN (mp-804) <0 0 1> <0 0 1> 0.142 172.8
InSb (mp-20012) <1 1 0> <1 1 1> 0.143 185.2
C (mp-48) <1 1 1> <1 0 0> 0.147 67.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.151 158.3
Te2W (mp-22693) <1 0 1> <1 0 0> 0.152 203.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.153 180.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 115 104 0 0 0
115 204 104 0 0 0
104 104 278 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
7.7 -3.6 -1.6 0 0 0
-3.6 7.7 -1.6 0 0 0
-1.6 -1.6 4.8 0 0 0
0 0 0 19.2 0 0
0 0 0 0 19.2 0
0 0 0 0 0 22.6
Shear Modulus GV
54 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
52 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.34

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
-5.0815 eV
Corrected Energy
-40.6517 eV
-40.6517 eV = -40.6517 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151196

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)