Final Magnetic Moment32.000 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-1.420 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density5.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(AsO3)2 + Ni3(AsO4)2 + 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 285.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 190.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 285.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 285.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 285.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 285.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 285.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 285.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 285.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 285.0 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 190.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 285.0 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 190.0 |
NaCl (mp-22862) | <1 1 1> | <0 1 0> | 285.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 285.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 95.0 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 285.0 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 190.0 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 190.0 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 190.0 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 285.0 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 190.0 |
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 |
---|---|---|---|
Co3(AsO4)2 (mp-636571) | 0.4008 | 0.049 | 3 |
Co3(AsO4)2 (mp-863909) | 0.3640 | 0.000 | 3 |
Mg3(AsO4)2 (mp-758196) | 0.4253 | 0.038 | 3 |
Li2Mn3F8 (mp-763187) | 0.4627 | 0.032 | 3 |
Ni3(AsO4)2 (mp-19519) | 0.4233 | 0.044 | 3 |
LiMg4V3O12 (mp-565332) | 0.5213 | 0.002 | 4 |
Li2V3O3F5 (mp-764201) | 0.5363 | 0.074 | 4 |
Li3V2OF7 (mp-764195) | 0.5633 | 0.046 | 4 |
ZnCrSiO5 (mvc-3237) | 0.5455 | 0.091 | 4 |
ZnCoSiO5 (mvc-3231) | 0.5519 | 0.162 | 4 |
Fe21O32 (mp-698578) | 0.6432 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.6778 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6583 | 0.120 | 2 |
Fe5O8 (mp-543082) | 0.4944 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.6755 | 0.009 | 2 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.7247 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.7134 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.6927 | 0.219 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.7257 | 0.046 | 5 |
LiAlPO4F (mp-41795) | 0.6797 | 0.009 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.7100 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv As O |
Final Energy/Atom-5.5909 eV |
Corrected Energy-500.9963 eV
-500.9963 eV = -430.4983 eV (uncorrected energy) - 36.7880 eV (MP Advanced Correction) - 33.7099 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)