Final Magnetic Moment0.000 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-2.371 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.240 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + LiSn2(PO4)3 + Li3PO4 |
Band Gap2.216 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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) | <0 0 1> | <0 0 1> | 213.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 285.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 71.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 285.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 285.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 71.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 71.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 285.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 213.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 71.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 71.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 285.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 71.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 213.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 213.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 194.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 285.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 213.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 285.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 71.3 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 194.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 213.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 213.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 213.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 285.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 142.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 142.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 285.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 285.2 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 213.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 213.9 |
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) | 0.4768 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4655 | 0.018 | 3 |
MnCrO4 (mp-769911) | 0.4671 | 0.073 | 3 |
Na2W2O7 (mp-25800) | 0.4303 | 0.021 | 3 |
Mn4(PO4)3 (mp-32010) | 0.4324 | 0.142 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.3150 | 0.041 | 4 |
Li2Nb2(PO4)3 (mp-776371) | 0.3560 | 0.109 | 4 |
Li3V2(PO4)3 (mp-778305) | 0.3421 | 0.134 | 4 |
Li2Zr2(PO4)3 (mp-773052) | 0.3304 | 0.104 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.3387 | 0.232 | 4 |
MoO2 (mvc-6944) | 0.7051 | 0.281 | 2 |
Li7CrFe3(PO4)6 (mp-765435) | 0.2411 | 0.724 | 5 |
Li6Ti3V(PO4)6 (mp-763666) | 0.3260 | 0.068 | 5 |
Li8TiMn3(PO4)6 (mp-780178) | 0.3213 | 0.077 | 5 |
Li7Cr3Fe(PO4)6 (mp-780107) | 0.3097 | 1.539 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.2667 | 0.082 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.3798 | 0.080 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.3703 | 0.086 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.3175 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.3149 | 1.367 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.3588 | 0.778 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6824 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sn_d P O |
Final Energy/Atom-6.4395 eV |
Corrected Energy-295.5123 eV
-295.5123 eV = -270.4584 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.1990 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)