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 OrderingFiM |
Formation Energy / Atom-2.431 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe2(PO4)3 + LiFeP2O7 + 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 MauguinP1 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 341.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 199.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 200.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 66.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 241.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 308.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 231.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 285.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 228.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 231.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 246.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 345.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 256.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 200.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 284.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 57.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 241.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 308.6 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 284.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 256.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 66.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 241.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 345.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 285.2 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 246.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 313.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 313.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 296.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 342.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 197.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 154.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 66.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 231.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 284.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.2 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 284.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 246.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 121.0 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 60.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 197.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 121.0 |
BN (mp-984) | <0 0 1> | <1 0 1> | 267.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 284.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 148.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 302.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 370.8 |
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 |
---|---|---|---|
V3(PO4)2 (mp-853189) | 0.3339 | 0.020 | 3 |
Fe3(SiO4)2 (mp-31859) | 0.2918 | 0.044 | 3 |
Ni3(PO4)2 (mp-25712) | 0.3283 | 0.000 | 3 |
Mg3(PO4)2 (mp-560623) | 0.2888 | 0.015 | 3 |
Fe19(SiO4)12 (mp-775380) | 0.2979 | 0.046 | 3 |
Li3Mn3(PO4)4 (mp-762574) | 0.2592 | 0.026 | 4 |
LiMn2(PO4)2 (mp-767230) | 0.1924 | 0.005 | 4 |
LiV2(PO4)2 (mp-767232) | 0.2500 | 0.014 | 4 |
LiNi2(PO4)2 (mp-767051) | 0.1810 | 0.046 | 4 |
Li2Mn(PO4)2 (mp-762568) | 0.1563 | 0.048 | 4 |
MoO2 (mvc-6944) | 0.7278 | 0.276 | 2 |
Fe5O8 (mp-543082) | 0.6780 | 0.439 | 2 |
Li10Mg12Fe(PO4)12 (mp-850147) | 0.4931 | 0.003 | 5 |
Li4V2Si(PO6)2 (mp-770404) | 0.4659 | 0.085 | 5 |
Li4V2Si(PO6)2 (mp-770190) | 0.5046 | 0.083 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.5156 | 0.083 | 5 |
Li3Mn2P2(O4F)2 (mp-763234) | 0.5259 | 0.022 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.6208 | 0.094 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6502 | 0.084 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6889 | 0.099 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.2154 | 0.010 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.6193 | 0.090 | 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-6.5984 eV |
Corrected Energy-188.2615 eV
-188.2615 eV = -171.5589 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)