material
YH18C3S3(O2F)9
ID:
mp-540956
DOI:
10.17188/1264884
- Structure is highly unstable (calculated energy above hull > 100 meV).
Final Magnetic Moment0.479 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.765 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3OF + CO2 + SO2 + YF3 |
Band Gap5.943 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
X-Ray Absorption Spectra
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Apply Gaussian smoothing:
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] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 180.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.1 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 104.0 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 164.5 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 164.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 180.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 164.5 |
| Si (mp-149) | <1 1 0> | <1 0 0> | 208.1 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 194.6 |
| Si (mp-149) | <1 0 0> | <1 1 0> | 180.2 |
| Si (mp-149) | <1 1 1> | <1 0 0> | 104.0 |
| CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 104.0 |
| NaCl (mp-22862) | <1 1 1> | <0 0 1> | 164.5 |
| CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 180.2 |
| Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 208.1 |
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-points4 |
U Values-- |
PseudopotentialsVASP PAW: Y_sv O H O H S O C F |
Final Energy/Atom-5.4544 eV |
Corrected Energy-596.5179 eV
-596.5179 eV = -567.2547 eV (uncorrected energy) - 29.2632 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 37209
Submitted by
User remarks:
- origin unknown
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)