Final Magnetic Moment1.327 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.210 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + LiNiPO4 + LiNi2P3O10 |
Band Gap0.185 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 [2] |
Hall-P 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 172.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 259.0 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 259.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 259.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 178.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 86.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 259.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 172.7 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 220.5 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 172.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 220.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 -1> | 134.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 220.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 259.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 172.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 259.0 |
TiO2 (mp-390) | <1 1 1> | <1 -1 0> | 264.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 220.5 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 220.5 |
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 |
---|---|---|---|
Mn7(P2O7)4 (mp-779406) | 0.5870 | 0.000 | 3 |
Fe3P3O11 (mp-540050) | 0.5617 | 0.356 | 3 |
FeSiO3 (mp-650392) | 0.5990 | 0.821 | 3 |
Sn2Ge2O7 (mp-768877) | 0.5696 | 0.059 | 3 |
Ni3P3O11 (mp-585435) | 0.5654 | 0.129 | 3 |
LiNiP2O7 (mp-767948) | 0.3573 | 0.079 | 4 |
Li6V5(P2O7)4 (mp-765903) | 0.3485 | 0.046 | 4 |
Li6Fe5(P2O7)4 (mp-705431) | 0.3720 | 0.278 | 4 |
Li6Co5(P2O7)4 (mp-705429) | 0.3791 | 0.042 | 4 |
Li6Mn5(P2O7)4 (mp-705407) | 0.3604 | 0.039 | 4 |
Li4MnV3(P2O7)4 (mp-766112) | 0.5156 | 0.008 | 5 |
Li2MnV(P2O7)2 (mp-781008) | 0.5194 | 0.015 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.5102 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.4968 | 0.018 | 5 |
Li2VCr(P2O7)2 (mp-763857) | 0.5231 | 0.000 | 5 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.7372 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5895 | 0.068 | 7 |
KNa2LiTi2Fe2(SiO3)8 (mp-542926) | 0.7254 | 0.071 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.2836 eV |
Corrected Energy-651.6220 eV
-651.6220 eV = -590.6537 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 21.6400 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)