Final Magnetic Moment4.000 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-2.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.183 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. |
Density3.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + LiSn2(PO4)3 + CrPO4 + Li3PO4 + Ni |
Band Gap1.938 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 -1> | 212.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 150.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 225.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 225.6 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 300.8 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 248.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 259.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 206.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 274.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 206.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 274.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 206.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.7 |
BN (mp-984) | <0 0 1> | <0 1 1> | 225.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 194.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 300.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 309.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 124.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 274.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 259.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 232.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 300.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 324.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 225.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 325.4 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 206.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 68.7 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 124.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 266.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 274.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 325.4 |
TiO2 (mp-2657) | <1 1 0> | <1 -1 1> | 250.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 200.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 206.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 194.9 |
C (mp-66) | <1 1 1> | <0 1 1> | 225.6 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 154.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 274.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 324.8 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 333.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 150.4 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 206.2 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 150.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 259.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 194.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 274.9 |
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) | 0.4393 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.3674 | 0.018 | 3 |
Cr4P2O9 (mp-773396) | 0.5098 | 0.230 | 3 |
Na2W2O7 (mp-25800) | 0.4596 | 0.021 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5030 | 0.142 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.2702 | 0.243 | 4 |
Li2V3(PO4)3 (mp-773679) | 0.2951 | 0.060 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.3030 | 0.216 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.3023 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.2353 | 0.062 | 4 |
Li4Fe5P6WO24 (mp-775677) | 0.1666 | 0.101 | 5 |
Li4Mn5Co(PO4)6 (mp-765461) | 0.1933 | 0.069 | 5 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.2213 | 0.063 | 5 |
Li4Mn3Ni3(PO4)6 (mp-771186) | 0.1986 | 0.083 | 5 |
Li4Ni5Sn(PO4)6 (mp-762776) | 0.1838 | 0.213 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.1890 | 0.095 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.1841 | 0.174 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.1977 | 0.102 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.1298 | 0.081 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.1360 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv Sn_d P O |
Final Energy/Atom-6.5633 eV |
Corrected Energy-290.6396 eV
Uncorrected energy = -262.5306 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Composition-based energy adjustment (-2.541 eV/atom x 3.0 atoms) = -7.6230 eV
Corrected energy = -290.6396 eV
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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)