Final Magnetic Moment3.000 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-2.331 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFe(PO3)4 + O2 |
Band Gap0.000 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 247.5 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 247.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 177.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 143.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 247.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 247.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 247.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 139.0 |
C (mp-48) | <1 1 1> | <0 0 1> | 165.0 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 244.5 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 247.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 160.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 139.0 |
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 |
---|---|---|---|
NiP2O7 (mp-689834) | 0.6880 | 0.108 | 3 |
Si2MoO7 (mvc-4560) | 0.6368 | 0.366 | 3 |
Mn7Cr12O48 (mp-774029) | 0.6320 | 0.078 | 3 |
MnP2O7 (mp-697805) | 0.7027 | 0.165 | 3 |
Ti7Cr12O48 (mp-853216) | 0.6486 | 0.091 | 3 |
LiCrP4O13 (mp-705085) | 0.3428 | 0.150 | 4 |
LiNbP4O13 (mp-684534) | 0.4314 | 0.013 | 4 |
Li3V3P8O29 (mp-762146) | 0.4810 | 0.047 | 4 |
Li3V3P8O29 (mp-761956) | 0.4861 | 0.047 | 4 |
Li3V3P8O29 (mp-761946) | 0.4811 | 0.045 | 4 |
Cr19O48 (mp-850874) | 0.6236 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7049 | 0.085 | 2 |
LiSn2P4H3O16 (mp-754500) | 0.6579 | 0.061 | 5 |
LiVSO4F3 (mp-769603) | 0.6406 | 0.088 | 5 |
Li3V2S2(O4F3)2 (mp-769588) | 0.6568 | 0.144 | 5 |
SnP4H8N2O13 (mp-603633) | 0.6185 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.6722 | 0.026 | 5 |
InBP2H5NO9 (mp-752709) | 0.6769 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6023 | 0.100 | 6 |
VBP2H5NO9 (mp-25798) | 0.6153 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6556 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6486 | 0.025 | 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-6.7783 eV |
Corrected Energy-562.6049 eV
-562.6049 eV = -515.1538 eV (uncorrected energy) - 36.5191 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)