material
As(S2F3)2
ID:
mp-27578
DOI:
10.17188/1201793
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 OrderingUnknown |
Formation Energy / Atom-1.835 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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%)
X-Ray Absorption Spectra
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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 |
|---|---|---|---|
| TeAs(SeF3)2 (mp-651161) | 0.6339 | 0.104 | 4 |
| AsS7IF6 (mp-637112) | 0.6238 | 0.000 | 4 |
| TeAs(Se2F3)2 (mp-650674) | 0.7324 | 0.081 | 4 |
| Te3As2(SF4)3 (mp-662789) | 0.7012 | 0.086 | 4 |
| Sb2ClF17 (mp-559349) | 0.7437 | 0.000 | 3 |
| SbSe5F6 (mp-667742) | 0.7216 | 0.123 | 3 |
| Sb7Se8F35 (mp-28684) | 0.7437 | 0.000 | 3 |
| Sb3As2S14(IF8)3 (mp-554195) | 0.7191 | 0.000 | 5 |
| AgSbTe6S16(OF5)6 (mp-555028) | 0.7183 | 0.160 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: F S As |
Final Energy/Atom-4.2926 eV |
Corrected Energy-797.9646 eV
-797.9646 eV = -755.5031 eV (uncorrected energy) - 42.4614 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 9919
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)