material
C10F3
ID:
mp-647169
DOI:
10.17188/1280674
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-0.309 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.325 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCF4 + C |
Band Gap2.194 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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
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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 |
|---|---|---|---|
| CaAlBO4 (mp-559759) | 0.6979 | 0.000 | 4 |
| Na2Be4B4O11 (mp-1020144) | 0.6214 | 0.001 | 4 |
| LiMnPO4 (mp-761538) | 0.7174 | 0.058 | 4 |
| LiCoCO4 (mp-762299) | 0.7250 | 0.095 | 4 |
| LiFePO4 (mp-773692) | 0.6870 | 0.059 | 4 |
| C37F21 (mp-555948) | 0.7490 | 0.233 | 2 |
| C2F (mp-683965) | 0.5990 | 0.242 | 2 |
| C13Cl3 (mp-646059) | 0.6322 | 0.233 | 2 |
| Cd3(PO4)2 (mp-680761) | 0.7432 | 0.000 | 3 |
| Na2BSbSO7 (mp-771026) | 0.7308 | 0.088 | 5 |
| Li2AsPCO7 (mp-768153) | 0.7155 | 0.065 | 5 |
| Li2SbPCO7 (mp-768207) | 0.6808 | 0.064 | 5 |
| Li2BiPCO7 (mp-768216) | 0.6580 | 0.048 | 5 |
| Li2FePCO7 (mp-770162) | 0.7250 | 0.015 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: C F |
Final Energy/Atom-7.7336 eV |
Corrected Energy-1206.4438 eV
-1206.4438 eV = -1206.4438 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 240765
- 95694
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)