material
AgBTe4C2(O3F10)2
ID:
mp-557494
DOI:
10.17188/1269867
Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.113 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.161 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO3 + AgBF4 + CO2 + TeF6 + TeF4 |
Band Gap2.886 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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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 |
|---|---|---|---|
| AlCo3F15 (mvc-6768) | 0.7181 | 0.195 | 3 |
| As2Cl3OF5 (mp-557417) | 0.6862 | 0.000 | 4 |
| AsSClOF8 (mp-41092) | 0.7381 | 0.028 | 5 |
| Ta2Hg3S(O2F5)2 (mp-541094) | 0.7370 | 0.000 | 5 |
| AsSXe2(OF3)3 (mp-560077) | 0.5375 | 0.041 | 5 |
| Te5As2Br4O5F26 (mp-680183) | 0.5854 | 0.052 | 5 |
| AgBTe4C(OF4)5 (mp-559834) | 0.4644 | 0.085 | 6 |
| SbTe7SXeCl(OF4)9 (mp-581488) | 0.6986 | 0.043 | 7 |
| SbTe7SXeCl(OF4)9 (mp-560359) | 0.7357 | 0.043 | 7 |
| SbTe6H12C4N(OF5)6 (mp-709549) | 0.6116 | 0.281 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag B Te C O F |
Final Energy/Atom-4.8906 eV |
Corrected Energy-681.9754 eV
-681.9754 eV = -665.1205 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 73011
Submitted by
User remarks:
- Dicarbonylsilver tetrakis(oxopentafluorotellurato)borate
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)