Final Magnetic Moment10.000 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-2.520 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe2(PO4)3 |
Band Gap2.265 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 301.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 108.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 130.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 167.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 108.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 130.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 301.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 301.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 226.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 301.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 258.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 217.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 210.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 167.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 301.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 217.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 210.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 301.6 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 226.2 |
C (mp-66) | <1 1 0> | <1 0 -1> | 108.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 226.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 150.8 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 150.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 260.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 210.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 258.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 150.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 301.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 301.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 258.9 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 217.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 75.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 301.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 301.6 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 258.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 260.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 226.2 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 260.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 150.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 75.4 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 108.8 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 301.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 130.4 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 301.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 75.4 |
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) | 0.4552 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4215 | 0.018 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5308 | 0.020 | 3 |
Na2W2O7 (mp-25800) | 0.5315 | 0.022 | 3 |
Fe2PO5 (mp-24982) | 0.5059 | 0.018 | 3 |
Li3Cr2(PO4)3 (mp-774463) | 0.1946 | 0.042 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.0646 | 0.081 | 4 |
Li3Ti2(PO4)3 (mp-758393) | 0.1474 | 0.098 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.2292 | 0.061 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.1207 | 0.044 | 4 |
Li6CrFe3(PO4)6 (mp-767788) | 0.1435 | 0.455 | 5 |
Li6FeCo3(PO4)6 (mp-771373) | 0.1336 | 0.059 | 5 |
Li6Cr3Fe(PO4)6 (mp-770489) | 0.1441 | 0.216 | 5 |
Li6V3Cr(PO4)6 (mp-761800) | 0.1793 | 0.044 | 5 |
Li6VFe3(PO4)6 (mp-761511) | 0.1599 | 0.045 | 5 |
Li4Mn2CrNi3(PO4)6 (mp-775171) | 0.2189 | 0.087 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.2847 | 0.081 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.2861 | 0.513 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2850 | 0.099 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.2899 | 0.069 | 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-6.7393 eV |
Corrected Energy-297.3595 eV
-297.3595 eV = -269.5725 eV (uncorrected energy) - 16.8550 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)