Final Magnetic Moment1.978 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-1.506 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa(NiO2)2 |
Band Gap0.657 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 351.7 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 250.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 295.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 209.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 195.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 195.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 195.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 117.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 209.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 312.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 195.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 209.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 295.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 312.6 |
C (mp-66) | <1 1 0> | <0 0 1> | 273.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 195.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 295.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 312.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 312.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 195.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 326.4 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 156.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 130.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 312.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 312.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 147.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 156.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 312.6 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 147.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 312.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 156.3 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 52.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 195.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 351.7 |
InSb (mp-20012) | <1 1 0> | <1 1 1> | 250.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 39.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 1> | 167.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 78.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 209.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 261.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 326.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 351.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 312.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 195.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 195.4 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 261.5 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 326.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 156.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 261.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 273.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaMn2O4 (mvc-12108) | 0.3152 | 0.040 | 3 |
Mg(CoO2)2 (mvc-10891) | 0.3545 | 0.136 | 3 |
Mn11ZnO16 (mp-861549) | 0.3072 | 0.008 | 3 |
Mn2CdO4 (mp-18720) | 0.3031 | 0.000 | 3 |
Ca(NiO2)2 (mvc-15332) | 0.0299 | 0.052 | 3 |
LiNbZnO4 (mp-6146) | 0.3080 | 0.003 | 4 |
LiNbZnO4 (mp-18037) | 0.3104 | 0.003 | 4 |
LiNbCoO4 (mp-777452) | 0.3267 | 0.000 | 4 |
LiMnNbO4 (mp-772258) | 0.2985 | 0.000 | 4 |
LiNbFeO4 (mp-771803) | 0.3207 | 0.232 | 4 |
Mn3O4 (mp-715513) | 0.3042 | 0.000 | 2 |
MgAs4 (mp-7623) | 0.6320 | 0.000 | 2 |
Mn3O4 (mp-566607) | 0.3158 | 0.000 | 2 |
Mn3O4 (mp-18759) | 0.3167 | 0.000 | 2 |
ZnP4 (mp-14587) | 0.6335 | 0.063 | 2 |
Li4Nb2V3Fe3O16 (mp-762676) | 0.6272 | 0.016 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.6372 | 1.075 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.6079 | 0.088 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.6443 | 0.263 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.6441 | 0.273 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ni_pv O |
Final Energy/Atom-5.2520 eV |
Corrected Energy-87.8030 eV
-87.8030 eV = -73.5287 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)