material

GaNi2

ID:

mp-570904

DOI:

10.17188/1275996


Tags: Gallium nickel (1/2)

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
Non-magnetic
Formation Energy / Atom
-0.326 eV

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

Energy Above Hull / Atom
0.015 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
8.72 g/cm3

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

Decomposes To
GaNi3 + Ga3Ni5
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]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.3
AlN (mp-661) <1 1 1> <1 1 1> 0.000 113.9
CdS (mp-672) <0 0 1> <0 0 1> 0.004 184.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 226.9
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.006 113.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.007 269.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.010 184.3
BN (mp-984) <0 0 1> <0 0 1> 0.013 170.1
SiC (mp-8062) <1 1 1> <0 0 1> 0.014 99.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.015 223.1
AlN (mp-661) <1 1 0> <1 0 0> 0.019 81.3
TiO2 (mp-390) <1 1 1> <1 0 0> 0.020 162.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.023 269.4
GaAs (mp-2534) <1 0 0> <1 0 1> 0.025 99.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.025 99.1
GaTe (mp-542812) <0 1 0> <1 1 1> 0.032 189.8
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.034 198.3
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.035 176.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.035 226.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.040 56.7
C (mp-66) <1 1 1> <1 1 0> 0.043 176.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.044 269.4
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.045 281.7
Ge (mp-32) <1 0 0> <1 0 1> 0.045 99.1
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.046 148.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.049 142.3
Si (mp-149) <1 0 0> <1 0 1> 0.049 148.7
InSb (mp-20012) <1 1 1> <0 0 1> 0.050 226.9
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.062 99.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.063 176.1
Ni (mp-23) <1 0 0> <0 0 1> 0.074 99.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.074 184.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.078 56.7
Ge (mp-32) <1 1 0> <1 1 0> 0.079 140.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.080 123.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.080 183.0
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.081 113.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.082 173.5
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.087 142.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.088 49.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.091 70.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.091 162.6
WS2 (mp-224) <1 0 0> <1 0 0> 0.092 183.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.092 140.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.092 56.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.095 176.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.095 85.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.097 281.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.098 183.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.101 198.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 163 71 0 0 0
163 277 71 0 0 0
71 71 316 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
5.6 -3.2 -0.6 0 0 0
-3.2 5.6 -0.6 0 0 0
-0.6 -0.6 3.4 0 0 0
0 0 0 32.4 0 0
0 0 0 0 32.4 0
0 0 0 0 0 17.6
Shear Modulus GV
61 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
1.60
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ga_d Ni_pv
Final Energy/Atom
-5.1881 eV
Corrected Energy
-31.1286 eV
-31.1286 eV = -31.1286 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 634869

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)