Final Magnetic Moment4.987 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-2.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ni3(P2O7)2 + Li4P2O7 + LiNiPO4 + VPO5 + 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 1> | 151.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 226.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 265.6 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 249.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 265.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 325.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 199.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 302.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 65.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 213.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 196.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 75.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 226.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 66.4 |
Al (mp-134) | <1 1 1> | <1 0 0> | 196.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 226.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 130.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 66.4 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 249.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 325.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 106.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 302.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 75.6 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 -1> | 106.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 302.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 75.6 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 106.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 66.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 302.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 326.5 |
C (mp-66) | <1 1 1> | <1 1 1> | 66.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 196.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 196.8 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 212.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 196.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 260.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 326.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 195.9 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 325.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 260.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 265.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 199.2 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 325.5 |
PbS (mp-21276) | <1 1 0> | <0 1 -1> | 106.2 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 151.2 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 332.0 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 199.2 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 325.5 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 151.2 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.6198 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.5694 | 0.018 | 3 |
LiV2O5 (mp-777667) | 0.6103 | 0.000 | 3 |
Cr5(PO4)4 (mp-540446) | 0.6078 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5277 | 0.020 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.3790 | 0.044 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.3765 | 0.098 | 4 |
Li3Cr2(PO4)3 (mp-31672) | 0.3757 | 0.036 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.3548 | 0.055 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.3866 | 0.044 | 4 |
Li6Mn3Nb(PO4)6 (mp-850496) | 0.2230 | 0.065 | 5 |
Li6NbCo3(PO4)6 (mp-762735) | 0.1755 | 0.187 | 5 |
Li6Fe3Sb(PO4)6 (mp-762448) | 0.2370 | 0.071 | 5 |
Li6TiNi3(PO4)6 (mp-850943) | 0.1824 | 0.076 | 5 |
Li6Ni3P6WO24 (mp-761643) | 0.2143 | 0.076 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2352 | 0.099 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.3386 | 0.085 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.3309 | 0.078 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.3440 | 0.133 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.3221 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv P O |
Final Energy/Atom-6.4699 eV |
Corrected Energy-283.8253 eV
-283.8253 eV = -258.7963 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.1740 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)