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-0.565 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.130 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 Gap1.390 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 MauguinP3m1 [164] |
Hall-P 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] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.000 | 206.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.001 | 210.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.002 | 88.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.002 | 271.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.003 | 210.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.004 | 88.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.005 | 183.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.007 | 142.2 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.007 | 210.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.008 | 131.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.008 | 142.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.008 | 201.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.009 | 116.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.009 | 88.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.009 | 64.6 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.009 | 142.2 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.010 | 219.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.011 | 89.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.011 | 310.2 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.012 | 201.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 0.013 | 219.7 |
Ga2O3 (mp-886) | <1 1 -1> | <1 1 0> | 0.014 | 246.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.014 | 219.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.016 | 77.6 |
TeO2 (mp-2125) | <1 1 1> | <1 1 1> | 0.016 | 210.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.016 | 193.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.016 | 142.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.019 | 129.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.019 | 134.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.021 | 129.3 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 0.021 | 223.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 0.022 | 280.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.024 | 131.4 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.024 | 219.0 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.025 | 210.5 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.026 | 142.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.026 | 61.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.028 | 155.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.028 | 155.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.028 | 168.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.031 | 25.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.033 | 169.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.034 | 129.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.034 | 90.5 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.035 | 223.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 0.035 | 268.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.036 | 142.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.036 | 310.2 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.037 | 245.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.038 | 129.3 |
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 |
---|---|---|---|
Mn15NiO32 (mp-853227) | 0.0801 | 0.047 | 3 |
Mn3CoO8 (mp-761698) | 0.0855 | 0.177 | 3 |
Mn3NiO8 (mp-778304) | 0.0851 | 0.086 | 3 |
TiMn3O8 (mp-774302) | 0.0837 | 0.090 | 3 |
Mn15CrO32 (mp-771190) | 0.0779 | 0.049 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5502 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.5687 | 0.098 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5711 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5015 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5661 | 0.059 | 4 |
VO2 (mp-25615) | 0.0786 | 0.265 | 2 |
FeO2 (mp-632573) | 0.0507 | 0.378 | 2 |
MnO2 (mvc-12120) | 0.0744 | 0.033 | 2 |
MnO2 (mp-25545) | 0.0837 | 0.033 | 2 |
NiO2 (mvc-10890) | 0.0470 | 0.137 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv O |
Final Energy/Atom-4.6010 eV |
Corrected Energy-17.3717 eV
-17.3717 eV = -13.8031 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)