material
Bi6Cl3O7F
ID:
mp-554249
DOI:
10.17188/1267815
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-1.792 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. |
Density7.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.870 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 301.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 181.1 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 159.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 301.8 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 318.1 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 301.8 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 241.4 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 241.4 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 181.1 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 301.8 |
| Mg (mp-153) | <1 0 1> | <0 1 1> | 299.5 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 301.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 238.6 |
| BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 181.1 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 238.6 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 181.1 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 1 1> | 199.7 |
| SiC (mp-11714) | <0 0 1> | <0 0 1> | 301.8 |
| MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 181.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 181.1 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 241.4 |
| Si (mp-149) | <1 1 1> | <0 1 0> | 159.0 |
| Au (mp-81) | <1 1 1> | <0 1 0> | 238.6 |
| CdSe (mp-2691) | <1 0 0> | <0 0 1> | 301.8 |
| C (mp-48) | <1 0 0> | <0 0 1> | 301.8 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.1 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 238.6 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 301.8 |
| NaCl (mp-22862) | <1 1 0> | <0 0 1> | 181.1 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 238.6 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 238.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 120.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 301.8 |
| GaSe (mp-1943) | <1 0 0> | <0 1 1> | 199.7 |
| ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 241.4 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 318.1 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 318.1 |
| ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 301.8 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 241.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 301.8 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 241.4 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 241.4 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 301.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 301.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 301.8 |
| SiC (mp-8062) | <1 0 0> | <0 0 1> | 301.8 |
| SiC (mp-8062) | <1 1 0> | <0 0 1> | 241.4 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 301.8 |
| GaP (mp-2490) | <1 1 1> | <0 1 0> | 159.0 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Cl O F |
Final Energy/Atom-5.2222 eV |
Corrected Energy-383.5604 eV
Uncorrected energy = -355.1084 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-0.614 eV/atom x 12.0 atoms) = -7.3680 eV
Corrected energy = -383.5604 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 1863
Submitted by
User remarks:
- Hexabismuth heptaoxide fluoride trichloride
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)