material
SbSNF6
ID:
mp-683956
DOI:
10.17188/1283817
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-2.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb9S4F39 + N2 + Sb2S19F12 + SF6 |
Band Gap3.327 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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) | <0 0 1> | <0 0 1> | 269.9 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 269.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 269.9 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 174.8 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 240.6 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 150.2 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.9 |
| Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.8 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 269.9 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 269.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 149.9 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 149.9 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 269.9 |
| Mg (mp-153) | <1 1 0> | <1 0 1> | 174.8 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 149.9 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 149.9 |
| PbS (mp-21276) | <1 1 0> | <0 1 1> | 150.2 |
| InP (mp-20351) | <1 1 0> | <0 1 1> | 150.2 |
| PbSe (mp-2201) | <1 0 0> | <1 1 0> | 192.2 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 240.6 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 269.9 |
| CdSe (mp-2691) | <1 0 0> | <1 1 0> | 192.2 |
| WS2 (mp-224) | <1 1 0> | <0 1 0> | 240.6 |
| C (mp-48) | <1 1 0> | <0 0 1> | 269.9 |
| C (mp-48) | <1 1 1> | <0 0 1> | 269.9 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 269.9 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 174.8 |
| ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 120.3 |
| Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 149.9 |
| SiC (mp-8062) | <1 0 0> | <1 1 0> | 192.2 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 269.9 |
| TiO2 (mp-390) | <0 0 1> | <1 0 1> | 174.8 |
| MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 240.6 |
| MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 269.9 |
| ZnO (mp-2133) | <1 0 0> | <1 0 1> | 174.8 |
| GaSb (mp-1156) | <1 0 0> | <1 1 0> | 192.2 |
| GaTe (mp-542812) | <1 0 0> | <0 0 1> | 90.0 |
| LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 269.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 269.9 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 174.8 |
| Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 120.3 |
| ZnTe (mp-2176) | <1 0 0> | <0 1 1> | 150.2 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 269.9 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SnSb2As2F18 (mp-554260) | 0.6725 | 0.001 | 4 |
| As2HPbF13 (mp-758957) | 0.6744 | 0.000 | 4 |
| CsBaCr3F12 (mp-567121) | 0.6265 | 0.000 | 4 |
| SbXeO2F7 (mp-557823) | 0.5998 | 0.210 | 4 |
| AsS(ClF2)3 (mp-556705) | 0.6121 | 0.000 | 4 |
| CaAlH5 (mp-966582) | 0.7180 | 0.000 | 3 |
| RbTlF4 (mp-27210) | 0.7147 | 0.000 | 3 |
| SrFeF5 (mp-558927) | 0.5948 | 0.000 | 3 |
| SrVF5 (mp-559078) | 0.6148 | 0.000 | 3 |
| Ge(SF6)2 (mp-28291) | 0.6472 | 0.000 | 3 |
| CsSbTe6(OF5)6 (mp-680235) | 0.7423 | 0.001 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Sb S N F |
Final Energy/Atom-4.7049 eV |
Corrected Energy-344.0580 eV
-344.0580 eV = -338.7503 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 26362
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)