Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.396 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 eVThe 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. |
Density7.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGa9Ni13 + Ga3Ni2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
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 GV63 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.30 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Ni_pv |
Final Energy/Atom-4.6031 eV |
Corrected Energy-257.7745 eV
-257.7745 eV = -257.7745 eV (uncorrected energy)
|
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)