Final Magnetic Moment0.999 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-2.552 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.303 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. |
Density2.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + LiZr2(PO4)3 + Li3PO4 |
Band Gap2.011 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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) | <1 1 0> | <0 0 1> | 109.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 109.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 109.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 219.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 109.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 231.5 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 231.5 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 231.5 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 115.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 219.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 109.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 109.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 115.8 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 109.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 219.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 159.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 219.8 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 109.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 219.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 219.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 219.8 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 137.5 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 159.6 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 109.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 219.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 0> | 231.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 137.5 |
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 |
---|---|---|---|
LiPO3 (mp-29195) | 0.7031 | 0.000 | 3 |
Li2Ni3(P2O7)2 (mp-859788) | 0.7215 | 0.111 | 4 |
LiFe(PO3)4 (mp-762578) | 0.6967 | 0.192 | 4 |
LiFe2(PO4)2 (mp-767093) | 0.7322 | 0.067 | 4 |
Li2P2H2O7 (mp-733849) | 0.7058 | 0.022 | 4 |
LiCu(PO3)2 (mp-759874) | 0.6501 | 0.087 | 4 |
LiFeP2HO7 (mp-780554) | 0.7297 | 0.051 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Zr_sv Fe_pv P O |
Final Energy/Atom-7.0411 eV |
Corrected Energy-579.7652 eV
-579.7652 eV = -535.1233 eV (uncorrected energy) - 33.7099 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)