Final Magnetic Moment1.422 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.097 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density12.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAu + Ni |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 283.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 148.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 296.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 194.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 183.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 283.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 306.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 245.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 275.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 275.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 247.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 283.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 175.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 82.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 116.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 337.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 245.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 296.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 242.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 229.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 329.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 296.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 54.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 215.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 296.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 214.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 337.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 275.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 275.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 337.4 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 215.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 323.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 245.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 108.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 229.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 155.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
216 | 156 | 153 | 0 | 0 | 0 |
156 | 216 | 153 | 0 | 0 | 0 |
153 | 153 | 228 | 0 | 0 | 0 |
0 | 0 | 0 | 77 | 0 | 0 |
0 | 0 | 0 | 0 | 77 | 0 |
0 | 0 | 0 | 0 | 0 | 91 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.3 | -5.3 | -4 | 0 | 0 | 0 |
-5.3 | 11.3 | -4 | 0 | 0 | 0 |
-4 | -4 | 9.8 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 10.9 |
Shear Modulus GV62 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR176 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy1.10 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0453 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0585 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0673 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0570 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0606 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1856 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3332 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3779 | 0.193 | 4 |
Li3Co (mp-976017) | 0.0071 | 0.329 | 2 |
Th3Br (mp-979116) | 0.0018 | 0.617 | 2 |
RbPr3 (mp-975253) | 0.0018 | 0.502 | 2 |
TcPt3 (mp-972326) | 0.0060 | 0.000 | 2 |
NaBi (mp-22924) | 0.0000 | 0.000 | 2 |
Pr (mp-97) | 0.0563 | 0.008 | 1 |
Sm (mp-21377) | 0.0561 | 0.011 | 1 |
Th (mp-37) | 0.0609 | 0.000 | 1 |
Rb (mp-12628) | 0.0555 | 0.015 | 1 |
La (mp-156) | 0.0410 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Au |
Final Energy/Atom-5.0561 eV |
Corrected Energy-20.2244 eV
-20.2244 eV = -20.2244 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)