Final Magnetic Moment1.999 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-1.986 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + Ni3(PO4)2 |
Band Gap2.893 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 MauguinCmc21 [36] |
HallC 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 282.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 282.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 113.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 253.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 316.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 190.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 227.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 253.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 282.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 94.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 282.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 63.3 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 159.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 146.7 |
BN (mp-984) | <1 0 1> | <1 1 0> | 159.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 227.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 282.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 63.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 282.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 282.9 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 113.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 159.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 282.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 126.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 316.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 190.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 63.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 282.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 94.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 316.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 282.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 227.2 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 316.7 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 282.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 316.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 159.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 282.9 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 316.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 253.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 159.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 282.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 282.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 282.9 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 227.2 |
SiC (mp-11714) | <1 1 0> | <1 1 0> | 159.8 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 316.7 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 227.2 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 113.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 146.7 |
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 |
---|---|---|---|
Ni3(PO4)2 (mp-764814) | 0.5230 | 0.112 | 3 |
Mn7(PO4)6 (mp-770696) | 0.5206 | 0.010 | 3 |
Mg3(PO4)2 (mp-554171) | 0.5305 | 0.030 | 3 |
Ni7(PO4)6 (mp-771985) | 0.5567 | 0.058 | 3 |
Mn4(PO4)3 (mp-585388) | 0.5477 | 0.061 | 3 |
LiV4(PO4)3 (mp-763395) | 0.2941 | 0.081 | 4 |
LiFe4(PO4)3 (mp-762839) | 0.4391 | 0.285 | 4 |
Li2MnP2O7 (mp-777067) | 0.4381 | 0.040 | 4 |
Li3Mn2(PO4)3 (mp-32024) | 0.4344 | 0.203 | 4 |
CoAgPO4 (mp-541616) | 0.4542 | 0.005 | 4 |
LiMnPO4F (mp-762683) | 0.6355 | 0.211 | 5 |
Li5Mn3Cu2(PO4)6 (mp-777701) | 0.7040 | 0.197 | 5 |
LiCrPO4F (mp-762791) | 0.5177 | 0.204 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.7021 | 0.074 | 5 |
NaLi2Mo2P3O14 (mp-566795) | 0.6534 | 0.000 | 5 |
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-6.1639 eV |
Corrected Energy-280.7237 eV
-280.7237 eV = -246.5568 eV (uncorrected energy) - 17.3120 eV (MP Advanced Correction) - 16.8550 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)