material

Ga4Ni3
ID:

mp-30655
DOI:

10.17188/1205028

Tags: High pressure experimental phase Gallium nickel (4/3)

Material Details

Final Magnetic Moment
-0.008 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
-0.390 eV

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

Energy Above Hull / Atom
0.012 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
7.99 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
Ia3d [230]
Hall
-I 4bd 2c 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 131.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 186.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 186.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.008 131.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.009 186.4
Cu (mp-30) <1 0 0> <1 0 0> 0.036 131.8
Ge (mp-32) <1 0 0> <1 0 0> 0.041 131.8
Ge (mp-32) <1 1 0> <1 1 0> 0.042 186.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.049 263.6
Al (mp-134) <1 0 0> <1 0 0> 0.059 131.8
Al (mp-134) <1 1 0> <1 1 0> 0.062 186.4
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.068 186.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.075 186.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.097 186.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.110 131.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.114 186.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.158 186.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.171 186.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.176 131.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.183 186.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.215 186.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.224 186.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.309 186.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.329 263.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.347 131.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.432 131.8
Mg (mp-153) <1 1 0> <1 0 0> 0.764 263.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.787 131.8
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.826 186.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.998 131.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
203 97 97 0 0 0
97 203 97 0 0 0
97 97 203 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
7.1 -2.3 -2.3 0 0 0
-2.3 7.1 -2.3 0 0 0
-2.3 -2.3 7.1 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 14.4
Shear Modulus GV
63 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn(GaNi)3 (mp-570845) 0.0529 0.000 3
Ga3Pt2 (mp-21400) 0.7031 0.009 2
Al3Pt2 (mp-10905) 0.7226 0.000 2
Al4Ni3 (mp-16515) 0.1964 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ga_d
Final Energy/Atom
-4.6027 eV
Corrected Energy
-257.7507 eV
-257.7507 eV = -257.7507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 103864
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium nickel (4/3)

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)