material
Sb2Te(SeF5)2
ID:
mp-6407
DOI:
10.17188/1279956
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-2.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbF3 + Se + TeF4 |
Band Gap1.729 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 |
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 |
|---|---|---|---|
| Sb9S4F39 (mp-14673) | 0.3894 | 0.000 | 3 |
| SbIF5 (mp-23403) | 0.5553 | 0.000 | 3 |
| Sb9Se4F39 (mp-15380) | 0.4207 | 0.000 | 3 |
| Sb7Se8F35 (mp-28684) | 0.6231 | 0.000 | 3 |
| Ta(TeCl3)2 (mp-29428) | 0.5900 | 0.006 | 3 |
| KAsOF4 (mp-17539) | 0.6701 | 0.000 | 4 |
| TeAs(SeF3)2 (mp-651161) | 0.5587 | 0.104 | 4 |
| Sb2TeSeF10 (mp-557635) | 0.4661 | 0.088 | 4 |
| Te3WICl6 (mp-617352) | 0.6469 | 0.032 | 4 |
| Te3As2(SF4)3 (mp-662789) | 0.5694 | 0.086 | 4 |
| Sb7F29 (mp-29369) | 0.6247 | 0.000 | 2 |
| Sb4F15 (mp-28180) | 0.6748 | 0.001 | 2 |
| Sb11F43 (mp-28294) | 0.7388 | 0.000 | 2 |
| Sb2F7 (mp-28062) | 0.7328 | 0.000 | 2 |
| HfMo2Se8(Cl7O)2 (mp-629742) | 0.7094 | 0.024 | 5 |
| ZrMo2Se8(Cl7O)2 (mp-565934) | 0.7088 | 0.013 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F Se Sb Te |
Final Energy/Atom-4.3714 eV |
Corrected Energy-1049.1363 eV
-1049.1363 eV = -1049.1363 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 63277
- 68035
Submitted by
User remarks:
- High pressure experimental phase
- Ditellurium tetraselenium 14-fluorotriantimonate(V) hexafluoroantimonate(III)
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)