material
Cs6Si2O7
ID:
mp-18315
DOI:
10.17188/1193050
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 OrderingFM |
Formation Energy / Atom-2.414 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.404 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 |
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <0 1 0> | 214.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 284.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 210.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 169.5 |
| AlN (mp-661) | <1 0 0> | <1 0 -1> | 94.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 210.9 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 284.3 |
| CdS (mp-672) | <1 1 0> | <0 1 1> | 100.4 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 210.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 169.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.6 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 71.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 -1> | 284.3 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 286.5 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 286.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.9 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 70.3 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.9 |
| Al (mp-134) | <1 1 1> | <1 0 1> | 169.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 140.6 |
| SiC (mp-7631) | <1 0 0> | <1 1 1> | 184.1 |
| CdTe (mp-406) | <1 1 0> | <1 0 -1> | 189.5 |
| TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 286.5 |
| C (mp-66) | <1 1 0> | <0 1 0> | 71.6 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 210.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 169.5 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 281.2 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 281.2 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 0> | 214.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 210.9 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 210.9 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 169.5 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 281.2 |
| Ni (mp-23) | <1 1 1> | <1 0 1> | 169.5 |
| InSb (mp-20012) | <1 1 0> | <1 0 -1> | 189.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 281.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <1 1 -1> | 237.6 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 210.9 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 210.9 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 210.9 |
| Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 184.1 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 140.6 |
| C (mp-48) | <0 0 1> | <0 0 1> | 210.9 |
| C (mp-48) | <1 0 0> | <0 1 0> | 286.5 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 -1> | 284.3 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 210.9 |
| ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 214.9 |
| YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 214.9 |
| YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 200.7 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CdHg4(AsI2)2 (mp-570838) | 0.7293 | 0.000 | 4 |
| K6W2N4O3 (mp-744081) | 0.5916 | 0.265 | 4 |
| BN(OF2)2 (mp-555207) | 0.7476 | 0.000 | 4 |
| K6Si2S6O (mp-555596) | 0.6393 | 0.000 | 4 |
| LiB(HO2)2 (mp-698205) | 0.6541 | 0.000 | 4 |
| Rb6Ge2O7 (mp-18224) | 0.3894 | 0.000 | 3 |
| Rb6Si2O7 (mp-18483) | 0.2637 | 0.000 | 3 |
| K6Si2O7 (mp-30990) | 0.3625 | 0.000 | 3 |
| Rb6Ti2O7 (mp-770408) | 0.4678 | 0.000 | 3 |
| Cs6Co2O7 (mp-773199) | 0.4524 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: O Si Cs_sv |
Final Energy/Atom-5.4574 eV |
Corrected Energy-173.5549 eV
-173.5549 eV = -163.7229 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 411665
Submitted by
User remarks:
- High pressure experimental phase
- Hexacesium disilicate
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)