Final Magnetic Moment0.000 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-0.559 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density4.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + O2 |
Band Gap1.585 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.002 | 249.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.002 | 312.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.003 | 312.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.005 | 108.2 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.007 | 108.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.007 | 62.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.008 | 88.4 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.011 | 108.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.018 | 108.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.019 | 312.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.020 | 249.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.022 | 62.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.024 | 249.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.032 | 108.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.034 | 312.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.046 | 265.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.046 | 312.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.049 | 62.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.050 | 312.4 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.053 | 88.4 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.054 | 108.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.070 | 88.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.072 | 265.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.075 | 312.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.075 | 62.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.084 | 249.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.087 | 62.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.103 | 312.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.104 | 265.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.125 | 312.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.126 | 249.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.126 | 312.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.126 | 62.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.129 | 88.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.133 | 176.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.142 | 187.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.154 | 176.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.156 | 187.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.158 | 312.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.170 | 62.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.175 | 312.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.185 | 265.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.187 | 265.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.190 | 312.4 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.204 | 312.4 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.206 | 265.1 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.207 | 312.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 0.209 | 312.4 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.209 | 249.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.220 | 88.4 |
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 |
---|---|---|---|
CaNiWO6 (mvc-14986) | 0.4925 | 0.303 | 4 |
LiSmAlF6 (mp-8315) | 0.5806 | 0.248 | 4 |
SrLiNiF6 (mp-559663) | 0.5869 | 0.014 | 4 |
SrLiAlF6 (mp-6591) | 0.6072 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.6006 | 0.082 | 4 |
NiO2 (mvc-10890) | 0.0414 | 0.137 | 2 |
MnO2 (mvc-12120) | 0.0688 | 0.033 | 2 |
NiO2 (mp-543096) | 0.0562 | 0.130 | 2 |
NiO2 (mp-715324) | 0.0598 | 0.130 | 2 |
FeO2 (mp-632573) | 0.0050 | 0.378 | 2 |
Mn15NiO32 (mp-853227) | 0.0927 | 0.047 | 3 |
Mn7CrO16 (mp-769632) | 0.1083 | 0.060 | 3 |
Mn15CrO32 (mp-771190) | 0.0961 | 0.049 | 3 |
TiMn3O8 (mp-774302) | 0.0970 | 0.090 | 3 |
Mn3NiO8 (mp-778304) | 0.0910 | 0.086 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.5942 eV |
Corrected Energy-69.4051 eV
-69.4051 eV = -55.1308 eV (uncorrected energy) - 8.6560 eV (MP Advanced Correction) - 5.6183 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)