material
Li2Mn2(Si2O5)3
ID:
mp-757647
Final Magnetic Moment7.985 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-2.850 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.138 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Si2O5 + Mn2SiO4 + SiO2 |
Band Gap2.978 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
X-Ray Diffraction
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Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 150.3 |
| InP (mp-20351) | <1 1 0> | <0 1 0> | 150.3 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 183.9 |
| Cu (mp-30) | <1 1 0> | <1 0 0> | 183.9 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 183.9 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 1 0> | 150.3 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 183.9 |
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| V(SiO3)2 (mp-767338) | 0.7282 | 0.093 | 3 |
| Li2Cu2(Si2O5)3 (mp-757870) | 0.3969 | 0.111 | 4 |
| Li2Cr2(Si2O5)3 (mp-773998) | 0.2672 | 0.079 | 4 |
| Li2Si6Ni2O15 (mp-853137) | 0.3805 | 0.202 | 4 |
| Li2V2(Si2O5)3 (mp-774008) | 0.1016 | 0.170 | 4 |
| Li2Fe2(Si2O5)3 (mp-773415) | 0.2150 | 0.210 | 4 |
| Na2LiY(Si2O5)3 (mp-14030) | 0.7431 | 0.000 | 5 |
| Na4Be2Si6Sn(HO5)4 (mp-706336) | 0.7410 | 0.000 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.4612 eV |
Corrected Energy-800.6817 eV
Uncorrected energy = -746.1177 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -800.6817 eV
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Detailed input parameters and outputs for all calculations
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)