Final Magnetic Moment7.000 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-2.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoPO4 + Li4P2O7 + O2 |
Band Gap0.412 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 -1 1> | 235.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 273.3 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 239.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 205.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 153.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 306.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.9 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 137.7 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 -1> | 104.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 235.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 273.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 -1> | 104.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 273.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 -1> | 208.2 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 235.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 208.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.9 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 235.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 273.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 306.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 205.0 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 307.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 1> | 235.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 1> | 314.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 273.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 273.3 |
Al (mp-134) | <1 1 0> | <1 -1 -1> | 208.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 306.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 209.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 245.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 273.3 |
CdTe (mp-406) | <1 1 0> | <1 -1 1> | 314.1 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 -1> | 208.2 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 208.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 205.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 230.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 136.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 -1 1> | 235.6 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 273.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 -1 1> | 314.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 230.4 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 273.3 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 104.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 209.3 |
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 |
---|---|---|---|
MnGeO3 (mp-643577) | 0.4810 | 0.003 | 3 |
MgSiO3 (mp-5026) | 0.5195 | 0.007 | 3 |
MgSiO3 (mp-3470) | 0.5184 | 0.006 | 3 |
CoSiO3 (mp-699575) | 0.5236 | 0.020 | 3 |
MgSiO3 (mp-5834) | 0.5154 | 0.006 | 3 |
Li3In2(PO4)3 (mp-6425) | 0.2856 | 0.003 | 4 |
Li4Mn2(PO4)3 (mp-773944) | 0.2859 | 0.027 | 4 |
Li4Fe2(PO4)3 (mp-773718) | 0.2770 | 0.028 | 4 |
Li4Ni2(PO4)3 (mp-773629) | 0.1679 | 0.052 | 4 |
Li4V2(PO4)3 (mp-777185) | 0.2586 | 0.021 | 4 |
MoO2 (mvc-6944) | 0.7302 | 0.281 | 2 |
Li8Mn3Cr(PO4)6 (mp-771381) | 0.2751 | 0.019 | 5 |
Li4MnV(PO4)3 (mp-770573) | 0.2798 | 0.028 | 5 |
Li4MnV(PO4)3 (mp-770137) | 0.2440 | 0.026 | 5 |
Li8TiMn3(PO4)6 (mp-770121) | 0.2781 | 0.044 | 5 |
Li4MnV(PO4)3 (mp-770171) | 0.2622 | 0.036 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.5977 | 0.091 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5920 | 0.081 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.6228 | 0.513 | 6 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.5413 | 0.008 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5813 | 0.399 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.4931 eV |
Corrected Energy-297.0606 eV
-297.0606 eV = -272.7097 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4960 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)