material

GaNi3

ID:

mp-815

DOI:

10.17188/1307937


Tags: Gallium nickel (1/3)

Material Details

Final Magnetic Moment
0.013 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
-0.282 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
8.94 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.000 12.8
C (mp-66) <1 1 0> <1 1 0> 0.000 18.1
C (mp-66) <1 1 1> <1 1 1> 0.000 22.1
InP (mp-20351) <1 0 0> <1 0 0> 0.000 319.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 54.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 22.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 162.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 88.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 54.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.003 66.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 63.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.006 154.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 54.2
InAs (mp-20305) <1 1 1> <1 1 1> 0.007 66.4
Si (mp-149) <1 1 1> <1 1 1> 0.008 154.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.015 76.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.019 63.9
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.020 217.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.023 191.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.026 115.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.028 63.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.028 230.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.038 54.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.039 66.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.041 108.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.042 89.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.043 115.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.062 54.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.063 144.5
GaSb (mp-1156) <1 1 1> <1 1 1> 0.064 66.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.073 230.0
AlN (mp-661) <1 1 0> <1 1 0> 0.073 54.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.077 268.3
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.079 63.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.079 268.3
BN (mp-984) <1 0 1> <1 1 0> 0.080 162.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.087 115.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.089 66.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.090 76.7
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.091 66.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.094 162.6
BN (mp-984) <1 1 1> <1 1 0> 0.096 271.0
Ge (mp-32) <1 1 1> <1 1 0> 0.096 289.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.097 199.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.099 126.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.099 153.3
SiC (mp-8062) <1 0 0> <1 1 1> 0.101 154.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.102 54.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.104 66.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.107 162.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
239 150 150 0 0 0
150 239 150 0 0 0
150 150 239 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 112
Compliance Tensor Sij (10-12Pa-1)
8.1 -3.1 -3.1 0 0 0
-3.1 8.1 -3.1 0 0 0
-3.1 -3.1 8.1 0 0 0
0 0 0 8.9 0 0
0 0 0 0 8.9 0
0 0 0 0 0 8.9
Shear Modulus GV
85 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.31

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
-5.3722 eV
Corrected Energy
-21.4886 eV
-21.4886 eV = -21.4886 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103856
  • 103857
  • 634864
  • 634857

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)