Final Magnetic Moment0.009 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-2.682 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrPO4F + Li5Cr3(PO4)4 + Cr2O3 + CrP + LiF |
Band Gap2.617 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 204.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 151.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 67.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 151.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 272.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 270.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 270.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 151.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 117.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 272.1 |
MgO (mp-1265) | <1 1 1> | <1 0 -1> | 272.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 202.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 270.3 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 273.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 270.3 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 202.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 136.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 67.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 135.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 270.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 117.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 235.1 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 191.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 202.7 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 117.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 202.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 272.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 202.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 270.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 202.7 |
Si (mp-149) | <1 1 1> | <0 1 0> | 151.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 204.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 136.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 270.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 270.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 270.3 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 270.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 166.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 270.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 202.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 135.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 204.7 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 202.7 |
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 |
---|---|---|---|
Rb4PbO4 (mp-779104) | 0.5645 | 0.001 | 3 |
Ca3SiO5 (mp-554141) | 0.6083 | 0.061 | 3 |
Sr7GeN6 (mp-568436) | 0.5935 | 0.001 | 3 |
Na3FeO3 (mp-566513) | 0.5203 | 0.000 | 3 |
Ca7SiN6 (mp-1029474) | 0.5967 | 0.000 | 3 |
Li2MnPO5 (mp-865136) | 0.3618 | 0.272 | 4 |
Li2FePO5 (mp-861176) | 0.4282 | 0.274 | 4 |
Li2CrPO6 (mp-779944) | 0.5211 | 0.081 | 4 |
LiMnPO4 (mp-540475) | 0.4798 | 0.177 | 4 |
Li2CrPO5 (mp-761451) | 0.4952 | 0.146 | 4 |
Li4Cu3Bi(PO4)4 (mp-765628) | 0.4884 | 0.070 | 5 |
Li2CrPO4F (mp-770894) | 0.5042 | 0.151 | 5 |
Li2FePO4F (mp-763742) | 0.3558 | 0.099 | 5 |
Li2MnPO4F (mp-771918) | 0.3605 | 0.022 | 5 |
Li2VPO4F (mp-849509) | 0.4699 | 0.365 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P O F |
Final Energy/Atom-6.6080 eV |
Corrected Energy-514.3517 eV
-514.3517 eV = -475.7744 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 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)