material

ZrGaNi2

ID:

mp-22580

DOI:

10.17188/1198801


Tags: Gallium nickel zirconium (1/2/1)

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
-0.529 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
8.06 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
Fm3m [225]
Hall
-F 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]
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 212.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.001 259.6
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.001 224.8
C (mp-48) <0 0 1> <1 1 1> 0.002 194.7
Si (mp-149) <1 0 0> <1 0 0> 0.004 149.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.006 149.9
Ge (mp-32) <1 0 0> <1 0 0> 0.006 299.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.006 259.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.007 259.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.008 212.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.012 262.3
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.015 259.6
Mg (mp-153) <1 1 0> <1 1 0> 0.015 318.0
BN (mp-984) <0 0 1> <1 0 0> 0.016 262.3
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.022 262.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.038 299.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.048 187.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.051 187.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.055 318.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.055 64.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.057 194.7
Mg (mp-153) <1 1 1> <1 0 0> 0.064 149.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.066 259.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.067 194.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.071 187.4
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.071 259.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.072 299.8
GaN (mp-804) <1 1 0> <1 1 0> 0.072 318.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.074 259.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.074 149.9
GaN (mp-804) <1 0 1> <1 1 0> 0.076 265.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.080 64.9
Cu (mp-30) <1 1 0> <1 1 0> 0.090 318.0
AlN (mp-661) <0 0 1> <1 0 0> 0.090 299.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.091 259.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.094 149.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.096 194.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.096 159.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.101 194.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.106 265.0
LaF3 (mp-905) <1 0 0> <1 1 1> 0.115 324.5
GaN (mp-804) <1 0 0> <1 0 0> 0.123 187.4
Au (mp-81) <1 0 0> <1 0 0> 0.126 299.8
C (mp-66) <1 0 0> <1 1 0> 0.136 265.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.139 262.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.139 159.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.156 159.0
Ni (mp-23) <1 1 1> <1 1 1> 0.158 64.9
Ni (mp-23) <1 1 0> <1 1 0> 0.159 53.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 135 135 0 0 -0
135 186 135 -0 0 0
135 135 186 0 -0 0
0 -0 0 34 0 0
0 0 -0 0 34 0
-0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
13.7 -5.7 -5.7 0 0 0
-5.7 13.7 -5.7 0 0 0
-5.7 -5.7 13.7 0 0 0
0 0 0 29.3 0 0
0 0 0 0 29.3 0
0 0 0 0 0 29.3
Shear Modulus GV
31 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ga_d Zr_sv
Final Energy/Atom
-6.3124 eV
Corrected Energy
-25.2496 eV
-25.2496 eV = -25.2496 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103902

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)