Final Magnetic Moment4.000 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-2.451 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density3.42 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Fe3(PO4)2 |
Band Gap3.638 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 146.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 216.0 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 0> | 269.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 293.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 342.2 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 146.7 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 269.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 259.2 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 202.2 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 195.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 86.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 248.8 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 293.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 310.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 248.9 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 250.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 216.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 172.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 312.6 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 216.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 250.5 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 342.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 292.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 186.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 293.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 213.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 71.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 302.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 208.8 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 269.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 186.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 208.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 97.8 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 0> | 269.6 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 342.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 208.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 312.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 248.8 |
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 |
---|---|---|---|
Zn3(PO4)2 (mp-31005) | 0.6091 | 0.019 | 3 |
Mn7(PO4)6 (mp-770696) | 0.6095 | 0.010 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5350 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5397 | 0.007 | 3 |
Cr7(PO4)6 (mp-505154) | 0.6454 | 0.002 | 3 |
Li2Cu5(PO4)4 (mp-759265) | 0.3893 | 0.070 | 4 |
Li2V5(PO4)4 (mp-763552) | 0.2641 | 0.062 | 4 |
Li2Mn5(PO4)4 (mp-850918) | 0.2924 | 0.050 | 4 |
Li2Fe5(PO4)4 (mp-689980) | 0.1936 | 0.030 | 4 |
Li6VSn3(PO4)6 (mp-775752) | 0.4817 | 0.080 | 5 |
Li6Cr3Sb(PO4)6 (mp-762153) | 0.5089 | 0.054 | 5 |
Li6CrSn3(PO4)6 (mp-771364) | 0.4524 | 0.117 | 5 |
Li6MnSn3(PO4)6 (mp-771360) | 0.4970 | 0.065 | 5 |
Li8VNi3(PO4)6 (mp-765328) | 0.5152 | 0.067 | 5 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5600 | 3.909 | 6 |
Li2MnVP2(HO5)2 (mp-849530) | 0.5515 | 0.026 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.5639 | 0.101 | 6 |
Li4Fe2Ni3Sn(PO4)6 (mp-781476) | 0.5661 | 0.081 | 6 |
Li4Mn2Fe3Sb(PO4)6 (mp-776752) | 0.5517 | 3.420 | 6 |
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-6.9721 eV |
Corrected Energy-210.5192 eV
Uncorrected energy = -188.2472 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.256 eV/atom x 5.0 atoms) = -11.2800 eV
Corrected energy = -210.5192 eV
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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)