Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.620 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.041 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MnP2O7 + Mn2P2O7 |
Band Gap3.703 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 236.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 155.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.3 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 141.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 236.9 |
Mg (mp-153) | <1 0 0> | <1 -1 -1> | 149.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 270.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 90.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 270.3 |
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 |
---|---|---|---|
Co3(P2O7)2 (mp-767437) | 0.6595 | 0.112 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.6756 | 0.031 | 3 |
Cr4Si4O13 (mp-768078) | 0.5995 | 0.079 | 3 |
Co3(AsO4)2 (mp-690538) | 0.6712 | 0.229 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.6157 | 0.028 | 3 |
Li3Mn2(P2O7)2 (mp-850454) | 0.3518 | 0.048 | 4 |
Li6Co5(P2O7)4 (mp-504376) | 0.2675 | 0.175 | 4 |
Li6Fe5(P2O7)4 (mp-705431) | 0.3164 | 0.278 | 4 |
Li6Co5(P2O7)4 (mp-705429) | 0.3096 | 0.183 | 4 |
Li6Mn5(P2O7)4 (mp-705407) | 0.2995 | 0.041 | 4 |
Li2MnV(P2O7)2 (mp-764704) | 0.6014 | 0.019 | 5 |
Li4MnV3(P2O7)4 (mp-766112) | 0.5420 | 0.008 | 5 |
Li3MnV(P2O7)2 (mp-850951) | 0.5613 | 0.000 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.5653 | 0.020 | 5 |
Li4MnV3(P2O7)4 (mp-776134) | 0.5958 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv P O |
Final Energy/Atom-7.1105 eV |
Corrected Energy-724.5211 eV
-724.5211 eV = -668.3843 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 16.8085 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)