Final Magnetic Moment12.000 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-2.522 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mn3(PO4)4 |
Band Gap0.899 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 -1> | 252.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 217.5 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 252.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 182.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 293.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 217.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 126.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 136.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 136.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 136.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 242.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 293.9 |
BN (mp-984) | <1 0 1> | <1 1 1> | 182.4 |
Al (mp-134) | <1 1 0> | <0 1 -1> | 252.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 -1> | 252.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 136.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 293.9 |
SiC (mp-7631) | <1 1 0> | <0 1 -1> | 252.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 242.7 |
SiC (mp-7631) | <1 1 1> | <0 1 -1> | 252.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 293.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 136.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 -1> | 126.3 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 252.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 217.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 1> | 136.0 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 -1> | 126.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 220.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 136.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 220.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 182.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 -1> | 252.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 -1> | 252.6 |
C (mp-48) | <1 0 1> | <0 1 0> | 217.5 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 -1> | 252.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 -1> | 252.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 220.4 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 136.0 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 220.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 -1> | 252.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 -1> | 126.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 -1> | 252.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 146.9 |
SiC (mp-8062) | <1 0 0> | <0 1 -1> | 252.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 217.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 -1> | 175.1 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 217.5 |
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 |
---|---|---|---|
Mn2PO5 (mp-770547) | 0.5196 | 0.000 | 3 |
Mg3(AsO4)2 (mp-756919) | 0.4601 | 0.000 | 3 |
Co3(AsO4)2 (mp-25740) | 0.4861 | 0.003 | 3 |
Mg3(PO4)2 (mp-14396) | 0.4698 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.5319 | 0.000 | 3 |
Li3Fe3(PO4)4 (mp-504189) | 0.2164 | 0.004 | 4 |
Li3Ti3(PO4)4 (mp-758035) | 0.2286 | 0.079 | 4 |
Li3Cr3(PO4)4 (mp-779385) | 0.1670 | 0.094 | 4 |
Li3V3(PO4)4 (mp-32528) | 0.2149 | 0.007 | 4 |
Li3V3(PO4)4 (mp-705268) | 0.2139 | 0.007 | 4 |
FeCoPO4F (mp-705338) | 0.6630 | 0.015 | 5 |
Li2V2SiGeO10 (mp-765775) | 0.7150 | 0.061 | 5 |
LiCrPO4F (mp-762791) | 0.5900 | 0.072 | 5 |
LiPWO4F (mp-25652) | 0.7061 | 0.057 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6832 | 0.392 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.0507 eV |
Corrected Energy-598.7883 eV
-598.7883 eV = -549.9508 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 15.1277 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)