Final Magnetic Moment3.007 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-2.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 + LiCrP2O7 + Cr5O12 + 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
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> | 301.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 148.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 75.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 129.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 301.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 105.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 105.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 301.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.3 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 148.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 258.7 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 148.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 258.7 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 210.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 301.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 75.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 105.2 |
C (mp-66) | <1 1 1> | <1 0 0> | 226.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 301.7 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 226.3 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 105.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 129.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 150.9 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 148.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 301.7 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 105.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 129.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 75.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 105.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 129.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 150.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 210.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 258.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 301.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 258.7 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 259.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 301.7 |
Si (mp-149) | <1 0 0> | <1 1 -1> | 148.9 |
Au (mp-81) | <1 1 0> | <1 1 -1> | 148.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 75.4 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 105.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 129.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 258.7 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 258.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 301.7 |
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 |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.3464 | 0.425 | 3 |
VInO4 (mp-541501) | 0.3718 | 0.020 | 3 |
FeMoO4 (mp-541843) | 0.3581 | 0.399 | 3 |
MgMoO4 (mp-19047) | 0.3594 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.3556 | 0.000 | 3 |
Li2Fe2(PO4)3 (mp-776769) | 0.1842 | 0.030 | 4 |
Li2Nb2(PO4)3 (mp-776371) | 0.2941 | 0.109 | 4 |
Li2Mn2(PO4)3 (mp-778246) | 0.1816 | 0.170 | 4 |
LiCr2(PO4)3 (mp-31667) | 0.2998 | 0.031 | 4 |
LiCo2(PO4)3 (mp-31602) | 0.3026 | 0.159 | 4 |
VO2 (mvc-6918) | 0.7378 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6154 | 0.281 | 2 |
Li8Fe7Sn(PO4)12 (mp-777579) | 0.3544 | 0.159 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.3313 | 0.082 | 5 |
Li8Fe7Co(PO4)12 (mp-781112) | 0.3455 | 0.016 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3221 | 0.026 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.3477 | 0.017 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.5299 | 0.193 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3704 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.3919 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4713 | 0.015 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.5397 | 0.036 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O |
Final Energy/Atom-7.0348 eV |
Corrected Energy-292.2281 eV
-292.2281 eV = -267.3212 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 8.0520 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)