Final Magnetic Moment16.000 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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + Fe3(PO4)2 |
Band Gap2.483 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 -1> | 135.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 253.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 135.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 151.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 278.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 166.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 278.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 253.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 209.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 209.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 84.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 253.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 278.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 166.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 253.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 -1> | 135.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 219.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 168.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 253.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 253.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 209.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 151.2 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 -1> | 135.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 253.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.2 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 209.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 253.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 253.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 278.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 278.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 278.8 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 278.8 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 209.1 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 278.8 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 253.4 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 278.8 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 209.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 168.9 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 278.8 |
GaTe (mp-542812) | <1 0 0> | <1 0 -1> | 135.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 168.9 |
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 |
---|---|---|---|
Co3(PO4)2 (mp-651271) | 0.4155 | 0.016 | 3 |
Fe4P2O9 (mp-637226) | 0.3921 | 0.391 | 3 |
Mn4P2O9 (mp-770499) | 0.3947 | 0.015 | 3 |
Ni4P2O9 (mp-771899) | 0.3949 | 0.037 | 3 |
Fe3(PO4)2 (mp-19346) | 0.3941 | 0.581 | 3 |
Li2V(SO4)2 (mp-762865) | 0.3699 | 0.087 | 4 |
Li2Mn(SO4)2 (mp-762832) | 0.3689 | 0.206 | 4 |
LiNi4(PO4)3 (mp-861623) | 0.2766 | 0.150 | 4 |
Na6Mn3(PO4)4 (mp-778858) | 0.3731 | 0.260 | 4 |
KV3Cd4O12 (mp-566090) | 0.2710 | 0.000 | 4 |
Li7Mn7P6(O8F)3 (mp-763896) | 0.3638 | 0.022 | 5 |
Li7V7P6(O8F)3 (mp-763895) | 0.3664 | 0.131 | 5 |
Li7Fe7P6(O8F)3 (mp-997551) | 0.3487 | 0.219 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4038 | 0.077 | 5 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.3615 | 0.031 | 5 |
Li2VCrP2(HO5)2 (mp-767127) | 0.6659 | 0.050 | 6 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6311 | 0.085 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.6684 | 0.174 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5581 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6277 | 0.778 | 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-7.0110 eV |
Corrected Energy-314.9767 eV
Uncorrected energy = -280.4407 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -314.9767 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)