material
Ba4CaFe4Cu2F28
ID:
mvc-13165
DOI:
10.17188/1318798
Final Magnetic Moment19.444 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-3.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density4.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaFeF5 + CaCu2F8 |
Band Gap0.243 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 [5] |
HallC 2y |
Point Group2 |
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 FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 249.5 |
| LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.8 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 232.8 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 155.2 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 83.2 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 114.4 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.2 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.8 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.4 |
| InAs (mp-20305) | <1 1 0> | <1 0 0> | 166.3 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 232.8 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.3 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 232.8 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 114.4 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.2 |
| Te2W (mp-22693) | <0 1 1> | <0 0 1> | 232.8 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.2 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.4 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.3 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 249.5 |
| Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 166.3 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 310.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 83.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 249.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 0> | 249.5 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 83.2 |
| MoS2 (mp-1434) | <1 1 0> | <1 0 1> | 114.4 |
| MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 232.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 228.8 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.4 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 155.2 |
| TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 228.8 |
| SiC (mp-7631) | <1 1 0> | <1 0 0> | 83.2 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 155.2 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 310.4 |
| Mg (mp-153) | <1 1 0> | <1 0 1> | 114.4 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 228.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 232.8 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 77.6 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 166.3 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 232.8 |
| GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 166.3 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 155.2 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 166.3 |
| PbSe (mp-2201) | <1 1 0> | <1 0 0> | 166.3 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 228.8 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 155.2 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 155.2 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 155.2 |
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 |
|---|---|---|---|
| Ba2CaCu3F14 (mvc-1655) | 0.3135 | 0.000 | 4 |
| Ba2MgCu3F14 (mvc-1665) | 0.5997 | 0.000 | 4 |
| Ba2ZnCu3F14 (mvc-1700) | 0.6021 | 0.000 | 4 |
| Ba4CaV4Cu2F28 (mvc-13172) | 0.3815 | 0.000 | 5 |
| Ba2CaFe2CuF14 (mvc-15158) | 0.3641 | 0.005 | 5 |
| Ba4CaCr4Cu2F28 (mvc-15020) | 0.3778 | 0.011 | 5 |
| Ba2CaCo2CuF14 (mvc-2242) | 0.3191 | 0.000 | 5 |
| Ba2CaCuNi2F14 (mvc-2378) | 0.3073 | 0.006 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Fe_pv Cu_pv F |
Final Energy/Atom-5.1712 eV |
Corrected Energy-212.6078 eV
-212.6078 eV = -201.6758 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction)
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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)