material
CaBiF5
ID:
mvc-13928
DOI:
10.17188/1318999
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
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 OrderingNM |
Formation Energy / Atom-3.348 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiF3 + CaF2 |
Band Gap3.994 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 MauguinC2/c [15] |
Hall-C 2yc |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| Ag (mp-124) | <1 1 0> | <1 0 1> | 221.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 301.0 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 221.9 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 60.6 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 70.5 |
| Al (mp-134) | <1 1 1> | <0 1 0> | 301.0 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 301.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 181.7 |
| TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 289.8 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 221.9 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.7 |
| MgO (mp-1265) | <1 1 0> | <1 0 -1> | 282.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 302.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 302.9 |
| C (mp-66) | <1 0 0> | <1 0 0> | 181.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 181.7 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 302.9 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 211.5 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 -1> | 282.0 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 302.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 302.9 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 302.9 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 111.0 |
| LaF3 (mp-905) | <0 0 1> | <1 0 0> | 181.7 |
| LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 211.5 |
| PbS (mp-21276) | <1 1 0> | <0 1 0> | 150.5 |
| InP (mp-20351) | <1 1 0> | <0 1 0> | 150.5 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 193.2 |
| AlN (mp-661) | <1 1 0> | <1 0 -1> | 211.5 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 302.9 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 211.5 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 282.0 |
| Ni (mp-23) | <1 1 0> | <1 0 -1> | 70.5 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 302.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 141.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 225.8 |
| GaN (mp-804) | <1 0 0> | <1 0 1> | 221.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 302.9 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 181.7 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 302.9 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 225.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 302.9 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 211.5 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 282.0 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 225.8 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 141.0 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 70.5 |
| KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 301.0 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 60.6 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 225.8 |
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 |
|---|---|---|---|
| MgCoF5 (mvc-14324) | 0.1968 | 0.000 | 3 |
| VZnF5 (mvc-14333) | 0.2107 | 0.038 | 3 |
| MgVF5 (mvc-14334) | 0.2367 | 0.033 | 3 |
| MgTiF5 (mvc-15827) | 0.1668 | 0.069 | 3 |
| CaSbF5 (mvc-15791) | 0.2081 | 0.081 | 3 |
| U2O5 (mp-647814) | 0.6511 | 0.025 | 2 |
| U13O34 (mp-642328) | 0.6897 | 0.002 | 2 |
| Np2O5 (mp-554714) | 0.6228 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi F |
Final Energy/Atom-5.2083 eV |
Corrected Energy-72.9159 eV
-72.9159 eV = -72.9159 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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)