Final Magnetic Moment9.000 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-2.636 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3PO4 + Li3Cr2(PO4)3 |
Band Gap2.723 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 205.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 273.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 190.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 273.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 205.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 273.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 273.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 273.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 205.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 205.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 68.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 205.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 68.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 273.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 205.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 205.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 68.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 273.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 273.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 205.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 273.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 190.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 68.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 273.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 205.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 273.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 273.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 205.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 205.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 190.7 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 273.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 273.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 68.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 273.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 68.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 273.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 178.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 205.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 273.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 190.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 273.4 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 205.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 273.4 |
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 |
---|---|---|---|
Li3Ti2(PO4)3 (mp-759187) | 0.4821 | 0.094 | 4 |
Li3Fe(PO4)2 (mp-762816) | 0.1894 | 0.070 | 4 |
Li3Mn(PO4)2 (mp-762881) | 0.1961 | 0.090 | 4 |
Li2Fe3(PO4)3 (mp-773357) | 0.4432 | 0.059 | 4 |
Li2V3(PO4)3 (mp-773679) | 0.4672 | 0.060 | 4 |
Na2W2O7 (mp-25800) | 0.5930 | 0.021 | 3 |
Fe4P2O9 (mp-637226) | 0.5949 | 0.011 | 3 |
Mn4P2O9 (mp-770499) | 0.5787 | 0.013 | 3 |
Ni4P2O9 (mp-771899) | 0.6160 | 0.037 | 3 |
Cr4P2O9 (mp-773396) | 0.5748 | 0.062 | 3 |
Li4Ni5Sn(PO4)6 (mp-762776) | 0.4101 | 0.088 | 5 |
Li4V2Si(PO6)2 (mp-778895) | 0.4232 | 0.083 | 5 |
Li4CrNi5(PO4)6 (mp-764438) | 0.4055 | 0.088 | 5 |
Li8VCo3(PO4)6 (mp-765421) | 0.4036 | 0.093 | 5 |
Li2Fe2Ni(PO4)3 (mp-776880) | 0.3992 | 0.064 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.3988 | 0.094 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.4353 | 0.090 | 6 |
Li4Mn3NbV2(PO4)6 (mp-770640) | 0.4071 | 0.098 | 6 |
Li4Co2Ni3Sn(PO4)6 (mp-776757) | 0.4575 | 0.091 | 6 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.3992 | 0.100 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-6.7805 eV |
Corrected Energy-307.6748 eV
-307.6748 eV = -284.7809 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.0390 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)