Final Magnetic Moment8.000 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-2.546 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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 ToLi3Mn3(PO4)4 + Li3PO4 |
Band Gap1.401 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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> | <1 0 0> | 160.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.3 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 146.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 160.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 250.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 241.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 205.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 104.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 241.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 125.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 80.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 160.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 125.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 160.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 241.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 125.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 241.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 80.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 80.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 160.7 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 80.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 241.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 241.0 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 183.8 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 125.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 241.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 80.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 183.8 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 160.7 |
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 |
---|---|---|---|
Na14Al4O13 (mp-31008) | 0.4543 | 0.000 | 3 |
Hg9P5I6 (mp-569421) | 0.5388 | 0.000 | 3 |
K14In4O13 (mp-554146) | 0.4842 | 0.000 | 3 |
Na17Al5O16 (mp-559916) | 0.4685 | 0.002 | 3 |
Ca3(AlN2)2 (mp-570505) | 0.5303 | 0.002 | 3 |
Li3Cu2(SO4)3 (mp-768553) | 0.5164 | 0.043 | 4 |
Li3Ti2(PO4)3 (mp-759187) | 0.5350 | 0.093 | 4 |
Rb3NaPbO4 (mp-554584) | 0.4996 | 0.000 | 4 |
Li3Fe2(PO4)3 (mp-585226) | 0.5161 | 0.029 | 4 |
VAgHgO4 (mp-18901) | 0.5037 | 0.027 | 4 |
Li4Mn5Co(PO4)6 (mp-765461) | 0.5186 | 0.069 | 5 |
Li4Mn5Ni(PO4)6 (mp-868758) | 0.5316 | 0.063 | 5 |
Li5Mn3Co2(PO4)6 (mp-763220) | 0.5106 | 0.071 | 5 |
Li2Mn2Fe(PO4)3 (mp-776051) | 0.4462 | 0.086 | 5 |
Li2Mn2Co(PO4)3 (mp-763122) | 0.4969 | 0.075 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.5439 | 0.083 | 6 |
Li4Mn3NbCr2(PO4)6 (mp-776566) | 0.5381 | 0.100 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.5435 | 0.081 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5755 | 0.099 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.5448 | 0.084 | 6 |
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-6.9399 eV |
Corrected Energy-301.1731 eV
-301.1731 eV = -277.5947 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7234 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)