material
Li2SnP2O7
ID:
mp-761841
DOI:
10.17188/1292316
Final Magnetic Moment-0.009 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.549 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn2P2O7 + Li4P2O7 |
Band Gap3.466 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 |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
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] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 141.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 242.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.3 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 141.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.3 |
| Ag (mp-124) | <1 0 0> | <1 1 0> | 173.3 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 141.4 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 247.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 141.4 |
| MgO (mp-1265) | <1 1 1> | <1 0 0> | 123.6 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.3 |
| C (mp-66) | <1 1 0> | <0 0 1> | 107.3 |
| SiC (mp-11714) | <1 0 0> | <1 0 0> | 123.6 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 107.3 |
| Au (mp-81) | <1 0 0> | <1 1 0> | 173.3 |
| Au (mp-81) | <1 1 1> | <1 0 1> | 183.4 |
| ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 247.3 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 141.4 |
| Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 107.3 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 123.6 |
| YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 107.3 |
| MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 242.9 |
| Cu (mp-30) | <1 1 0> | <1 0 1> | 183.4 |
| Ge (mp-32) | <1 1 0> | <1 0 -1> | 141.4 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 123.6 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 -1> | 141.4 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 107.3 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 183.4 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d P O |
Final Energy/Atom-6.5714 eV |
Corrected Energy-670.1802 eV
-670.1802 eV = -630.8519 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)
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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)