Final Magnetic Moment8.001 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-2.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ni3(P2O7)2 + Li4P2O7 + LiNiPO4 + MnO2 + 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 198.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 199.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 266.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 266.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 199.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 266.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 266.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 266.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 199.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 199.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 199.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 187.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 332.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 199.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 199.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 266.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 332.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 332.8 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 199.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 332.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 266.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 266.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.6 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 332.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 332.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 66.6 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 266.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 266.2 |
Si (mp-149) | <1 1 0> | <0 0 1> | 332.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 199.7 |
Au (mp-81) | <1 1 1> | <0 0 1> | 266.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 266.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 198.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 66.6 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 266.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 266.2 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 198.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 266.2 |
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 |
---|---|---|---|
Mn2PO5 (mp-770540) | 0.5241 | 0.018 | 3 |
Mn6P7O24 (mp-504168) | 0.5128 | 0.003 | 3 |
V6P7O24 (mp-32423) | 0.5207 | 0.031 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5436 | 0.025 | 3 |
Ni6P7O24 (mp-705425) | 0.5500 | 0.023 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.4024 | 0.052 | 4 |
Li2Fe3(P2O7)2 (mp-762549) | 0.3939 | 0.026 | 4 |
Li2V3(P2O7)2 (mp-763475) | 0.4278 | 0.046 | 4 |
Li5V(PO4)3 (mp-763444) | 0.3276 | 0.093 | 4 |
Li2V2(PO4)3 (mp-762579) | 0.4329 | 0.005 | 4 |
Li7CrFe3(PO4)6 (mp-765435) | 0.2734 | 0.452 | 5 |
Li7FeCo3(PO4)6 (mp-780179) | 0.3030 | 0.131 | 5 |
Li7Cr3Co(PO4)6 (mp-780115) | 0.3183 | 0.075 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.2277 | 0.208 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.3179 | 0.043 | 5 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.4256 | 0.085 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.4571 | 0.075 | 6 |
Na2Li4Ti3Al(PO4)6 (mp-769069) | 0.4475 | 0.087 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.4570 | 0.099 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.4509 | 0.069 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6553 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Ni_pv P O |
Final Energy/Atom-6.3954 eV |
Corrected Energy-287.2388 eV
-287.2388 eV = -262.2110 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.1729 eV (MP Advanced 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)