material
CuSiH12(OF)6
ID:
mp-721943
DOI:
10.17188/1287419
Final Magnetic Moment0.450 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.862 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiH10(O2F3)2 + SiH14(OF)6 + CuO |
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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
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 |
|---|---|---|---|
| TeH5O6 (mp-706625) | 0.6846 | 0.107 | 3 |
| Li3VF8 (mp-766951) | 0.7247 | 0.093 | 3 |
| H5IO6 (mp-625890) | 0.7357 | 0.045 | 3 |
| TeHO3 (mp-625657) | 0.6568 | 0.027 | 3 |
| H5IO6 (mp-626014) | 0.6316 | 0.063 | 3 |
| Fe2H11(SeO5)3 (mp-766654) | 0.5792 | 0.046 | 4 |
| MnH6(OF)3 (mp-743569) | 0.6005 | 0.000 | 4 |
| ZnH4(IO4)2 (mp-757256) | 0.5638 | 0.012 | 4 |
| MgH8(IO5)2 (mp-24566) | 0.6056 | 0.012 | 4 |
| MgH10(SeO5)2 (mp-24578) | 0.6032 | 0.002 | 4 |
| ZrCuH8(O2F3)2 (mp-720299) | 0.5104 | 0.000 | 5 |
| NiSn2H12(OF)6 (mp-735541) | 0.6094 | 0.005 | 5 |
| Na2MgH4(SO4)2 (mp-722860) | 0.6148 | 0.030 | 5 |
| Mn2Cu3H24(OF)12 (mp-541670) | 0.5986 | 0.005 | 5 |
| NiSnH12(OF)6 (mp-25607) | 0.5924 | 0.000 | 5 |
| MnCuH10Se2(ClO5)2 (mp-744703) | 0.7374 | 0.041 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Si H O F |
Final Energy/Atom-5.0282 eV |
Corrected Energy-539.7873 eV
-539.7873 eV = -522.9323 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 34760
Submitted by
User remarks:
- Copper hexafluorosilicate hexahydrate
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)