Final Magnetic Moment13.000 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-2.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeP2O7 + SbPO4 + Fe(SbO3)2 + LiFePO4 + Li3PO4 |
Band Gap1.320 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 1 1> | <1 -1 -1> | 255.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 332.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 205.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 76.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 108.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 78.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 230.7 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 153.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 307.6 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.9 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 108.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 230.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 205.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 266.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 273.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 266.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 266.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 156.9 |
Ag (mp-124) | <1 1 0> | <0 1 -1> | 217.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 205.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 199.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 205.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 205.2 |
C (mp-66) | <1 1 0> | <0 1 -1> | 108.7 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 256.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 332.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 66.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 313.8 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 273.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 230.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 218.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 -1 -1> | 127.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 273.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 205.2 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 313.8 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 153.8 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 156.9 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 332.9 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 205.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 133.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 202.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 332.9 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 313.8 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 153.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 156.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 -1> | 217.4 |
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 |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.5108 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4557 | 0.018 | 3 |
Fe4(PO4)3 (mp-31780) | 0.4784 | 0.020 | 3 |
Na2W2O7 (mp-25800) | 0.5459 | 0.022 | 3 |
Mn4(PO4)3 (mp-32010) | 0.5701 | 0.025 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2832 | 0.044 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.2881 | 0.081 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.2730 | 0.098 | 4 |
Li5Fe5(PO4)6 (mp-773169) | 0.2571 | 0.055 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2947 | 0.044 | 4 |
Li6Co3Sb(PO4)6 (mp-775672) | 0.1009 | 0.171 | 5 |
Li6Ti3V(PO4)6 (mp-763666) | 0.1953 | 0.069 | 5 |
Li6NbCr3(PO4)6 (mp-763649) | 0.1830 | 0.078 | 5 |
Li6NbCo3(PO4)6 (mp-762735) | 0.1852 | 0.187 | 5 |
Li6TiNi3(PO4)6 (mp-850943) | 0.1695 | 0.076 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2193 | 0.099 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2531 | 0.078 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.2596 | 0.133 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2594 | 0.099 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2594 | 0.069 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Sb P O |
Final Energy/Atom-6.6678 eV |
Corrected Energy-291.7652 eV
-291.7652 eV = -266.7112 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.1990 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)