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 OrderingFM |
Formation Energy / Atom-0.571 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.124 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + O2 |
Band Gap1.660 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
Ni (mp-23) | <1 1 0> | <0 0 1> | -0.007 | 122.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | -0.003 | 183.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.000 | 88.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.002 | 183.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.003 | 88.5 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.004 | 177.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.004 | 211.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.010 | 61.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.012 | 102.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.013 | 61.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.015 | 234.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.016 | 313.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.016 | 234.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.018 | 183.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.020 | 272.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.021 | 217.9 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.023 | 197.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.029 | 176.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.037 | 252.0 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.043 | 231.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.044 | 211.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.046 | 292.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.050 | 217.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.059 | 272.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.062 | 272.4 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.063 | 217.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.064 | 176.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.066 | 279.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.067 | 238.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.069 | 326.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.071 | 170.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 0.072 | 224.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.078 | 211.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.081 | 170.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.082 | 170.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.093 | 88.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.099 | 136.2 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.104 | 183.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.104 | 238.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.105 | 279.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.112 | 272.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.112 | 295.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.122 | 190.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.134 | 238.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.139 | 265.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.146 | 170.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.164 | 258.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.167 | 279.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.169 | 217.9 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.175 | 177.2 |
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) | 0.4681 | 0.303 | 4 |
LiCaNiF6 (mp-559584) | 0.5938 | 0.011 | 4 |
LiCaCrF6 (mp-565468) | 0.5990 | 0.080 | 4 |
LiCaGaF6 (mp-12829) | 0.5980 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5935 | 0.082 | 4 |
CoO2 (mvc-13108) | 0.0675 | 0.006 | 2 |
FeO2 (mvc-14925) | 0.1315 | 0.567 | 2 |
NiO2 (mvc-11545) | 0.0315 | 0.124 | 2 |
MnO2 (mvc-12823) | 0.1411 | 0.014 | 2 |
NiO2 (mp-715436) | 0.1113 | 0.124 | 2 |
TiCo3O8 (mp-765864) | 0.3032 | 0.086 | 3 |
MnCoO4 (mp-766792) | 0.3062 | 0.056 | 3 |
Mn3SnO8 (mp-770865) | 0.2276 | 0.089 | 3 |
CrCo3O8 (mp-770909) | 0.3141 | 0.105 | 3 |
Co3BiO8 (mp-774284) | 0.3038 | 0.079 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.6071 eV |
Corrected Energy-17.3898 eV
-17.3898 eV = -13.8212 eV (uncorrected energy) - 2.1640 eV (MP Advanced Correction) - 1.4046 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)