Final Magnetic Moment0.185 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-2.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.266 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Li3PO4 |
Band Gap2.524 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 76.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 132.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 108.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 108.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 108.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 76.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 265.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 265.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 217.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 265.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 265.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 132.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 132.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 217.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 304.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 217.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 76.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 108.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 217.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 228.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 108.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 132.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 304.0 |
MgO (mp-1265) | <1 1 0> | <1 1 -1> | 153.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 304.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 304.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 76.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 108.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 132.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 217.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 304.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 217.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 217.1 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 108.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 132.5 |
C (mp-48) | <1 1 1> | <1 0 0> | 304.0 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 265.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 132.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.0 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 108.6 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 217.1 |
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 |
---|---|---|---|
Fe7(P2O7)4 (mp-650224) | 0.5789 | 0.007 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.5868 | 0.000 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5821 | 0.007 | 3 |
Na2W2O7 (mp-25800) | 0.5928 | 0.021 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6027 | 0.007 | 3 |
Li3V2(PO4)3 (mp-705293) | 0.0923 | 0.040 | 4 |
Li3Cr2(PO4)3 (mp-31729) | 0.2804 | 0.011 | 4 |
Li3Mo2(PO4)3 (mp-32107) | 0.3675 | 0.091 | 4 |
Li3Ti2(PO4)3 (mp-757671) | 0.3129 | 0.068 | 4 |
Li3Cr2(PO4)3 (mp-697753) | 0.1532 | 0.017 | 4 |
Li6MnV3(PO4)6 (mp-764743) | 0.1795 | 0.048 | 5 |
Li7Fe3Ni(PO4)6 (mp-775193) | 0.4297 | 0.039 | 5 |
Li3MnV(PO4)3 (mp-779371) | 0.1089 | 0.117 | 5 |
Li3MnV(PO4)3 (mp-779177) | 0.2052 | 0.055 | 5 |
Na3Zr2Si2PO12 (mp-677437) | 0.4395 | 0.018 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.5573 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5562 | 0.080 | 6 |
Li4Cr2Ni3Sn(PO4)6 (mp-778614) | 0.5393 | 0.184 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.5599 | 0.081 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.4933 | 0.101 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7093 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.5121 eV |
Corrected Energy-288.2728 eV
-288.2728 eV = -260.4858 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)