Final Magnetic Moment9.894 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-2.760 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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 ToLiMnPO4 + LiTiPO5 + LiTi2(PO4)3 + MnP + Li3PO4 |
Band Gap0.036 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) | <1 0 1> | <0 1 0> | 261.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 208.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 229.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 69.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 278.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 231.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 278.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 229.0 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 124.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 229.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 69.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 152.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.3 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 278.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 69.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 278.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 305.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 278.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 261.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 208.5 |
BN (mp-984) | <1 0 1> | <0 1 1> | 305.3 |
BN (mp-984) | <1 1 0> | <1 1 1> | 69.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 229.0 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 229.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 327.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 229.0 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 248.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 231.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 208.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 327.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 329.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 212.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 212.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 208.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 278.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 69.5 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 305.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 327.3 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 250.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 69.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 196.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 154.4 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 327.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 305.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 152.6 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 208.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 69.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 -1 -1> | 124.4 |
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) | 0.4879 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4274 | 0.018 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5110 | 0.020 | 3 |
Na2W2O7 (mp-25800) | 0.4871 | 0.022 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4900 | 0.025 | 3 |
Li3Ti2(PO4)3 (mp-759187) | 0.3297 | 0.093 | 4 |
Li5Mn5(PO4)6 (mp-773716) | 0.2796 | 0.062 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.3172 | 0.061 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.1962 | 0.055 | 4 |
Li3Fe(PO4)2 (mp-762816) | 0.3124 | 0.067 | 4 |
Li5Ti3V2(PO4)6 (mp-850911) | 0.0968 | 0.106 | 5 |
Li5Cr2Fe3(PO4)6 (mp-762157) | 0.2130 | 0.504 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.2118 | 0.066 | 5 |
Li5Mn2Fe3(PO4)6 (mp-761378) | 0.1583 | 0.050 | 5 |
Li4Mn5P6WO24 (mp-771110) | 0.2298 | 0.078 | 5 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.2806 | 0.096 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.2254 | 0.085 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.2841 | 0.075 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2752 | 0.069 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.2981 | 0.361 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv P O |
Final Energy/Atom-7.3247 eV |
Corrected Energy-313.2044 eV
-313.2044 eV = -292.9877 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 3.3617 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)