Final Magnetic Moment16.000 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-2.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnPO4 + LiNiPO4 + Mn3(PO4)2 + LiTi2(PO4)3 |
Band Gap2.258 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 201.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 67.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 150.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 322.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 151.5 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 75.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 300.1 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 201.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 322.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 322.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 269.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 300.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 322.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 210.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 300.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 225.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 269.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 -1> | 246.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 195.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 225.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 201.9 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 269.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 201.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 67.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 210.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 201.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 201.9 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 300.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 225.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 201.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 300.1 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 269.2 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 201.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 201.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 300.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 322.5 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 123.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 210.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 123.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 201.9 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 75.7 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 302.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 258.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 201.9 |
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) | 0.4636 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.3934 | 0.018 | 3 |
LiV2O5 (mp-777667) | 0.4883 | 0.000 | 3 |
Fe4(PO4)3 (mp-31780) | 0.4787 | 0.007 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5017 | 0.142 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.2610 | 0.243 | 4 |
Li3Mn2(PO4)3 (mp-851281) | 0.2711 | 0.216 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.2708 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.2771 | 0.062 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.2552 | 0.052 | 4 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.2142 | 0.063 | 5 |
Li5Cr2Fe3(PO4)6 (mp-762157) | 0.2094 | 1.388 | 5 |
Li6TiFe3(PO4)6 (mp-761955) | 0.1768 | 0.046 | 5 |
Li4TiNi5(PO4)6 (mp-770943) | 0.1544 | 0.078 | 5 |
Li6MnFe3(PO4)6 (mp-771062) | 0.2100 | 0.040 | 5 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.0969 | 0.075 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.1892 | 0.101 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.2257 | 0.081 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.1468 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2068 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv Ni_pv P O |
Final Energy/Atom-6.8710 eV |
Corrected Energy-301.5483 eV
-301.5483 eV = -274.8396 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 9.8537 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)