Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Cr2(PO4)3 |
Band Gap3.183 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 261.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 150.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 105.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 130.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.7 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 130.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 130.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 105.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 211.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 302.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 302.7 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 150.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 260.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 260.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 130.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 227.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 211.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 130.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 227.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 211.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 302.7 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 105.8 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 150.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 75.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 302.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 75.7 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 105.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 302.7 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 261.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 151.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 302.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 260.2 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 260.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 150.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 75.7 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 105.8 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 130.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 151.4 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 260.2 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 105.8 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 105.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 130.1 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 151.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 151.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 211.7 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 261.5 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 211.7 |
Si (mp-149) | <1 0 0> | <1 1 -1> | 150.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.6247 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.5499 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.6318 | 0.069 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5908 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.6072 | 0.007 | 3 |
Li3Fe2(PO4)3 (mp-762826) | 0.1743 | 0.199 | 4 |
Li3V2(PO4)3 (mp-997536) | 0.1257 | 0.043 | 4 |
Li5V4(PO4)6 (mp-771281) | 0.2329 | 0.057 | 4 |
Li3Fe2(PO4)3 (mp-19570) | 0.2056 | 0.195 | 4 |
Li11V8(PO4)12 (mp-849384) | 0.1685 | 0.000 | 4 |
Li12Mn5V3(PO4)12 (mp-850892) | 0.3488 | 0.023 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.4359 | 0.102 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3242 | 0.057 | 5 |
Li6TiNi3(PO4)6 (mp-850943) | 0.4226 | 0.076 | 5 |
Li5Fe3Ni2(PO4)6 (mp-776686) | 0.4147 | 0.052 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4471 | 0.095 | 6 |
Li4TiFe3Cu2(PO4)6 (mp-778677) | 0.5347 | 0.081 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.5451 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.5199 | 0.101 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5506 | 0.069 | 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-7.0830 eV |
Corrected Energy-616.4522 eV
-616.4522 eV = -566.6383 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 16.1040 eV (MP Advanced Correction)
|
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)