Final Magnetic Moment23.035 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-2.500 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.388 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. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Li3PO4 + Cr3Fe(PO4)6 + Fe |
Band Gap1.092 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 1 1> | 202.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 67.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 310.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 331.6 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 212.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 331.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 331.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 202.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 202.3 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 298.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 256.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 202.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 269.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 67.4 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 151.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 223.5 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 149.0 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 212.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 320.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 320.9 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 269.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 269.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 265.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 67.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 155.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 196.1 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 202.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 227.9 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 202.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 67.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 223.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 265.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 202.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 202.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 196.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 298.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 66.3 |
BN (mp-984) | <1 1 1> | <0 1 1> | 298.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 212.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 149.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 227.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 202.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 232.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 130.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 320.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 202.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 326.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 326.9 |
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) | 0.5153 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4357 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.4890 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5141 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5113 | 0.007 | 3 |
Li5Mn5(PO4)6 (mp-773716) | 0.1790 | 0.243 | 4 |
Li3Mn2(PO4)3 (mp-762864) | 0.3196 | 0.046 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.3102 | 0.270 | 4 |
Li2Mn3(PO4)3 (mp-772451) | 0.3057 | 0.062 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.1648 | 0.052 | 4 |
Li5Fe3Cu2(PO4)6 (mp-776934) | 0.1277 | 0.068 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.2014 | 0.102 | 5 |
Li5Mn2Fe3(PO4)6 (mp-761378) | 0.1748 | 0.048 | 5 |
Li4Fe5Sb(PO4)6 (mp-777213) | 0.2197 | 0.083 | 5 |
Li5Ti3Mn2(PO4)6 (mp-777015) | 0.2130 | 0.097 | 5 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.2303 | 0.075 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.2262 | 0.101 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.2230 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2043 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2094 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv P O |
Final Energy/Atom-6.9106 eV |
Corrected Energy-305.5029 eV
-305.5029 eV = -276.4230 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 12.2250 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)