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 OrderingFM |
Formation Energy / Atom-2.451 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 + Li3Fe2(PO4)3 + Li3PO4 + 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 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 0 0> | <0 0 1> | 206.5 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 107.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 82.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 122.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 305.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 287.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 233.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 247.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 194.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 183.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 289.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 123.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 311.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 233.7 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 340.5 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 183.1 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 311.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 206.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 330.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 272.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 194.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 311.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 330.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 305.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 272.6 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 305.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 247.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 289.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 283.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 272.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 289.0 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 183.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 311.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 82.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 165.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 289.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 215.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 244.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 -1> | 289.6 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 194.7 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 272.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 100.2 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 206.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 272.6 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 289.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 194.7 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 244.2 |
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 |
---|---|---|---|
Mn3(PO4)2 (mp-763259) | 0.2387 | 0.000 | 3 |
V3(PO4)2 (mp-769580) | 0.2779 | 0.054 | 3 |
Mg3(PO4)2 (mp-14396) | 0.1861 | 0.000 | 3 |
Co3(PO4)2 (mp-19264) | 0.2284 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.2569 | 0.000 | 3 |
Li2P2WO8 (mp-763561) | 0.2077 | 0.006 | 4 |
Li2Mn(PO4)2 (mp-765555) | 0.1666 | 0.026 | 4 |
Li3Mo3(PO4)4 (mp-32060) | 0.3266 | 0.026 | 4 |
Li2V(PO4)2 (mp-540259) | 0.2319 | 0.040 | 4 |
Li2Nb(PO4)2 (mp-26721) | 0.1759 | 0.061 | 4 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.6434 | 0.030 | 5 |
Li2V2SiGeO10 (mp-767479) | 0.6681 | 0.060 | 5 |
FeCoPO4F (mp-705338) | 0.5059 | 0.015 | 5 |
Li2V2SiGeO10 (mp-765775) | 0.6772 | 0.061 | 5 |
LiCrPO4F (mp-762791) | 0.6421 | 0.072 | 5 |
Li3MnVP2(O4F)2 (mp-763904) | 0.6773 | 0.035 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.6754 | 0.027 | 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-6.6313 eV |
Corrected Energy-189.1163 eV
-189.1163 eV = -172.4137 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.4660 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)