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 OrderingNM |
Formation Energy / Atom-2.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density2.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + LiPO3 + LiCoPO4 + O2 |
Band Gap1.614 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%)
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 166.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 166.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 166.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.9 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 166.9 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 135.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 135.0 |
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 |
---|---|---|---|
Li3V5O12 (mp-777032) | 0.5615 | 0.133 | 3 |
Cr3(P2O7)2 (mp-569271) | 0.6144 | 0.001 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.6011 | 0.366 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.6131 | 0.001 | 3 |
V4Si4O13 (mp-768099) | 0.5955 | 0.159 | 3 |
Li9Cr3P8O29 (mp-504360) | 0.1266 | 0.045 | 4 |
Li9V3P8O29 (mp-504366) | 0.1396 | 0.021 | 4 |
Li9Fe3P8O29 (mp-579738) | 0.1258 | 0.101 | 4 |
Li9Ga3P8O29 (mp-560058) | 0.1205 | 0.004 | 4 |
Li9Cr3P8O29 (mp-579517) | 0.1249 | 0.045 | 4 |
Li2MnV(PO4)3 (mp-771376) | 0.4356 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.4285 | 0.028 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.4551 | 0.057 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.4499 | 0.225 | 5 |
Li3MnV(PO4)3 (mp-770222) | 0.4836 | 0.051 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5821 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6181 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5795 | 0.059 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6392 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6035 | 0.331 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7060 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co P O |
Final Energy/Atom-6.5714 eV |
Corrected Energy-695.9753 eV
-695.9753 eV = -643.9985 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 11.2440 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)