material

In3Ni2

ID:

mp-21385

DOI:

10.17188/1196834


Tags: Indium nickel (3/2)

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
-0.169 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
8.43 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 153.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.001 164.1
Cu (mp-30) <1 1 1> <0 0 1> 0.002 68.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.008 164.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.011 68.1
Ge (mp-32) <1 0 0> <1 1 1> 0.011 133.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.012 355.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.016 255.3
Ag (mp-124) <1 1 1> <0 0 1> 0.026 119.1
C (mp-48) <0 0 1> <0 0 1> 0.027 68.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.031 68.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.032 17.0
PbSe (mp-2201) <1 0 0> <1 0 1> 0.033 116.7
GaAs (mp-2534) <1 0 0> <1 1 1> 0.040 133.2
BN (mp-984) <1 0 0> <0 0 1> 0.042 136.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.043 116.7
Au (mp-81) <1 0 0> <1 0 1> 0.045 87.5
CdTe (mp-406) <1 0 0> <1 0 1> 0.046 87.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.054 222.0
InSb (mp-20012) <1 0 0> <1 0 1> 0.055 87.5
CdSe (mp-2691) <1 0 0> <1 0 1> 0.057 116.7
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.069 222.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.069 87.5
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.070 133.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.074 213.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.075 51.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.077 255.3
CdSe (mp-2691) <1 1 0> <1 1 0> 0.077 164.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.079 164.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.081 320.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.081 164.1
Au (mp-81) <1 1 1> <0 0 1> 0.083 119.1
C (mp-66) <1 0 0> <1 0 0> 0.085 189.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.088 82.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.089 164.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.090 123.1
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.092 87.5
Ag (mp-124) <1 0 0> <1 0 1> 0.092 87.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.094 221.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.096 164.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.103 82.0
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.104 204.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.108 272.3
C (mp-66) <1 1 0> <1 1 0> 0.109 164.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.110 68.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.111 123.1
SiC (mp-7631) <1 0 1> <1 1 0> 0.112 287.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.117 51.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.123 68.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.123 221.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 67 57 2 0 0
67 142 57 -2 0 0
57 57 181 0 0 0
2 -2 0 50 0 0
0 0 0 0 50 2
0 0 0 0 2 38
Compliance Tensor Sij (10-12Pa-1)
9.6 -3.8 -1.8 -0.6 0 0
-3.8 9.6 -1.8 0.6 0 0
-1.8 -1.8 6.7 0 0 0
-0.6 0.6 0 20.1 0 0
0 0 0 0 20.1 -1.2
0 0 0 0 -1.2 26.7
Shear Modulus GV
46 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Ni_pv In_d
Final Energy/Atom
-4.1133 eV
Corrected Energy
-20.5663 eV
-20.5663 eV = -20.5663 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59442
  • 640116
  • 640109

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)