material

GaNi

ID:

mp-1941

DOI:

10.17188/1194420


Tags: Gallium 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
-0.365 eV

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

Energy Above Hull / Atom
0.034 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
8.62 g/cm3

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

Decomposes To
Ga9Ni13 + Ga3Ni2
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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 76.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.000 108.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 76.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.001 108.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.003 132.1
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.004 180.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.008 246.2
C (mp-66) <1 1 0> <1 1 0> 0.008 36.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.011 76.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.012 108.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 110.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.013 108.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.017 96.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.020 44.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.026 271.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.027 246.2
WS2 (mp-224) <1 1 0> <1 1 1> 0.028 235.3
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.031 216.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.032 135.8
C (mp-66) <1 1 1> <1 0 0> 0.034 178.3
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.038 297.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.041 264.1
WS2 (mp-224) <1 1 1> <1 1 1> 0.041 235.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.043 168.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.044 178.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.044 110.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.047 216.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.049 48.0
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.049 48.0
WSe2 (mp-1821) <1 1 1> <1 1 0> 0.050 264.1
AlN (mp-661) <0 0 1> <1 1 1> 0.055 58.8
C (mp-66) <1 0 0> <1 1 1> 0.056 102.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.059 229.2
C (mp-48) <1 1 1> <1 1 0> 0.066 168.1
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.066 168.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.066 191.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.067 76.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.067 144.1
WS2 (mp-224) <1 0 0> <1 1 0> 0.072 180.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.074 108.0
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.077 220.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.082 237.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.086 246.2
Al (mp-134) <1 1 1> <1 0 0> 0.088 84.9
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.092 168.1
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.093 152.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.095 76.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.096 204.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.100 84.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.105 108.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 143 143 0 0 0
143 173 143 0 0 0
143 143 173 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
22.5 -10.1 -10.1 0 0 0
-10.1 22.5 -10.1 0 0 0
-10.1 -10.1 22.5 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 12.3
Shear Modulus GV
55 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
4.20
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ga_d
Final Energy/Atom
-4.7690 eV
Corrected Energy
-9.5380 eV
-9.5380 eV = -9.5380 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 634866
  • 103853
  • 103854
  • 634855

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)