Final Magnetic Moment0.423 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 / Atom-1.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.369 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Al2NiO4 + O2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 217.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.8 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 34.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 60.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 121.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 293.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 108.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 120.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 60.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 159.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 134.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 318.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 285.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 326.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 293.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 180.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 226.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 167.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 108.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 209.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 259.8 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 249.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YWO3 (mvc-15989) | 0.0992 | 0.413 | 3 |
AlCrO3 (mvc-13996) | 0.1484 | 0.553 | 3 |
AlCoO3 (mvc-13532) | 0.0757 | 0.256 | 3 |
ScFeO3 (mp-769970) | 0.0685 | 0.073 | 3 |
ScGaO3 (mp-754165) | 0.1308 | 0.018 | 3 |
LiFeOF2 (mp-853231) | 0.1754 | 0.051 | 4 |
Be3N2 (mp-6977) | 0.2700 | 0.029 | 2 |
Zn3N2 (mp-754553) | 0.2086 | 0.010 | 2 |
Al2O3 (mp-755483) | 0.5803 | 0.091 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Al Ni_pv O |
Final Energy/Atom-5.7892 eV |
Corrected Energy-66.4334 eV
-66.4334 eV = -57.8916 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)
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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)