material
BaFeF5
ID:
mp-14999
Final Magnetic Moment4.999 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-3.435 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.711 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
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 311.4 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 185.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 176.1 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 155.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 92.9 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 185.9 |
| GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 92.9 |
| GaN (mp-804) | <1 1 0> | <1 1 -1> | 145.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 92.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 92.9 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 311.4 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 233.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 233.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 -1> | 92.9 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 -1> | 92.9 |
| Mg (mp-153) | <1 0 0> | <1 0 -1> | 185.9 |
| Mg (mp-153) | <1 1 0> | <1 1 -1> | 145.5 |
| TePb (mp-19717) | <1 1 0> | <1 0 -1> | 185.9 |
| Ag (mp-124) | <1 0 0> | <1 0 -1> | 278.8 |
| InP (mp-20351) | <1 0 0> | <1 0 -1> | 278.8 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 176.1 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 155.7 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 233.5 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 -1> | 92.9 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 311.4 |
| Ni (mp-23) | <1 0 0> | <1 0 -1> | 185.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 -1> | 185.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 233.5 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 92.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 311.4 |
| Al (mp-134) | <1 1 0> | <1 0 -1> | 92.9 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 311.4 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 155.7 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 176.1 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 -1> | 185.9 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 278.8 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 311.4 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 136.3 |
| CdTe (mp-406) | <1 1 0> | <1 0 -1> | 185.9 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 233.5 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 278.8 |
| Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 278.8 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.5 |
| Au (mp-81) | <1 0 0> | <1 0 -1> | 278.8 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 223.9 |
| WS2 (mp-224) | <0 0 1> | <0 0 1> | 311.4 |
| WS2 (mp-224) | <1 0 0> | <1 0 0> | 234.6 |
| WS2 (mp-224) | <1 0 1> | <1 0 0> | 234.6 |
| C (mp-48) | <1 0 0> | <0 0 1> | 77.8 |
| C (mp-48) | <1 0 1> | <1 0 -1> | 278.8 |
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 |
|---|---|---|---|
| SrVF5 (mp-631771) | 0.4868 | 0.000 | 3 |
| SrVF5 (mp-559078) | 0.4892 | 0.000 | 3 |
| SrFeF5 (mp-558927) | 0.4588 | 0.000 | 3 |
| SrAlF5 (mp-16557) | 0.3200 | 0.002 | 3 |
| SrFeF5 (mp-652049) | 0.4605 | 0.000 | 3 |
| BaNaFe2F9 (mp-651067) | 0.5407 | 0.002 | 4 |
| KNaSiF6 (mp-556934) | 0.5159 | 0.005 | 4 |
| Ba2FeCoF9 (mp-562025) | 0.4633 | 0.001 | 4 |
| BaNaFe2F9 (mp-554149) | 0.5518 | 0.002 | 4 |
| Ba2FeCoF9 (mp-620091) | 0.4353 | 0.001 | 4 |
| VF5 (mp-764959) | 0.7223 | 0.010 | 2 |
| BiF5 (mvc-15798) | 0.7336 | 0.006 | 2 |
| Sb7F29 (mp-29369) | 0.7058 | 0.000 | 2 |
| SbF4 (mp-556425) | 0.6374 | 0.000 | 2 |
| Sb4F15 (mp-28180) | 0.7225 | 0.001 | 2 |
| CsSbTe6(OF5)6 (mp-680235) | 0.6604 | 0.007 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ba_sv Fe_pv F |
Final Energy/Atom-5.5431 eV |
Corrected Energy-332.2761 eV
-332.2761 eV = -310.4121 eV (uncorrected energy) - 21.8640 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 79307
Submitted by
User remarks:
- Barium catena-pentafluoroferrate(III) - alpha'
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)