material
CaFeF5
ID:
mp-557182
DOI:
10.17188/1269731
Final Magnetic Moment20.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaFeF5 |
Band Gap3.638 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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> | 171.3 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 171.3 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 228.4 |
| AlN (mp-661) | <1 1 0> | <0 1 1> | 140.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 57.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 237.2 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 171.3 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 266.5 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 285.5 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 283.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 266.5 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 285.5 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 202.6 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 243.1 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 57.1 |
| GaN (mp-804) | <1 1 1> | <0 1 1> | 210.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 57.1 |
| SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 285.5 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 283.6 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 202.6 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 202.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 240.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 228.4 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 228.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 280.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 283.6 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.2 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.6 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 283.6 |
| InAs (mp-20305) | <1 1 1> | <1 1 0> | 266.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 324.1 |
| Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 283.6 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 224.4 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 237.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 228.4 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 140.0 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 210.1 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.2 |
| GaSe (mp-1943) | <1 0 0> | <1 1 0> | 266.5 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 121.6 |
| LiF (mp-1138) | <1 0 0> | <1 1 0> | 266.5 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 283.6 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 237.2 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 79.1 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 342.6 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 285.5 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.1 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 324.1 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 171.3 |
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 |
|---|---|---|---|
| CsAlAgF6 (mp-561999) | 0.6223 | 0.000 | 4 |
| RbAlPdF6 (mp-18453) | 0.7278 | 0.023 | 4 |
| Ta2O5 (mp-684897) | 0.6772 | 0.065 | 2 |
| U2O5 (mp-647814) | 0.6423 | 0.026 | 2 |
| U3O8 (mp-559906) | 0.5908 | 0.002 | 2 |
| U3O8 (mp-560402) | 0.6947 | 0.006 | 2 |
| Np2O5 (mp-554714) | 0.4866 | 0.000 | 2 |
| CaCrF5 (mvc-3731) | 0.1202 | 0.004 | 3 |
| CaFeF5 (mvc-11613) | 0.0185 | 0.001 | 3 |
| CaVF5 (mvc-3740) | 0.1156 | 0.006 | 3 |
| CaTiF5 (mvc-3419) | 0.0528 | 0.027 | 3 |
| CaCuF5 (mvc-3399) | 0.1153 | 0.008 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv F |
Final Energy/Atom-5.5384 eV |
Corrected Energy-166.0066 eV
-166.0066 eV = -155.0746 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 412862
Submitted by
User remarks:
- Calcium iron(III) fluoride
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)