material
Sb4PtC4(O2F11)2
ID:
mp-559420
DOI:
10.17188/1270853
- Structure is highly unstable (calculated energy above hull > 100 meV).
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 OrderingNon-magnetic |
Formation Energy / Atom-2.217 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2F7 + Pt + CO2 + CF4 |
Band Gap3.506 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] |
|---|---|---|---|
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 130.7 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 261.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 130.7 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 261.4 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 183.1 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 261.4 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 261.4 |
| Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 183.1 |
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.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Sb4PdC4(O2F11)2 (mp-557661) | 0.1268 | 0.128 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Sb Pt C O F |
Final Energy/Atom-5.2928 eV |
Corrected Energy-752.2334 eV
-752.2334 eV = -740.9968 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 280445
Submitted by
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)