material
KC2S2N(O2F3)2
ID:
mp-6902
DOI:
10.17188/1284480
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-1.773 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.184 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCS14 + KSO2F + SOF2 + CO2 + CF4 + N2 |
Band Gap6.259 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 178.8 |
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 |
|---|---|---|---|
| Rb2S2O7 (mp-752728) | 0.6696 | 0.004 | 3 |
| V2Pb2O7 (mp-25796) | 0.6734 | 0.000 | 3 |
| Rb2S2O7 (mp-771214) | 0.6847 | 0.005 | 3 |
| CaS3O10 (mp-1019581) | 0.6709 | 0.000 | 3 |
| K2S5O16 (mp-27792) | 0.6485 | 0.000 | 3 |
| K2P4PbO12 (mp-667288) | 0.7359 | 0.000 | 4 |
| NaEuP2O7 (mp-6272) | 0.6865 | 0.000 | 4 |
| K2CrSO7 (mp-565687) | 0.7065 | 0.000 | 4 |
| Rb3B(SO4)3 (mp-1020716) | 0.7422 | 0.000 | 4 |
| K3B(SO4)3 (mp-1019789) | 0.6477 | 0.000 | 4 |
| KS2N(O2F)2 (mp-652068) | 0.6780 | 0.059 | 5 |
| GdP4H4NO12 (mp-560412) | 0.7314 | 0.005 | 5 |
| RbPrP3HO10 (mp-601292) | 0.6835 | 0.035 | 5 |
| CsC2S2N(O2F3)2 (mp-573066) | 0.4419 | 0.180 | 6 |
| SrC4S4N2(O2F3)4 (mp-555299) | 0.6472 | 0.226 | 6 |
| SrH12C4S4(NO4)2 (mp-559027) | 0.6208 | 0.240 | 6 |
| RbC2S2N(OF)4 (mp-559029) | 0.5934 | 0.250 | 6 |
| H18PbC6S4N2O9 (mp-559034) | 0.7107 | 0.247 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C N O F S K_sv |
Final Energy/Atom-5.5208 eV |
Corrected Energy-1479.4991 eV
-1479.4991 eV = -1413.3219 eV (uncorrected energy) - 66.1773 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 50526
- 281181
Submitted by
User remarks:
- Potassium bis(trifluoromethylsulfonyl)imide
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)