material
BaSbF7
ID:
mvc-10428
DOI:
10.17188/1317847
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-3.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaSb2F12 + BaF2 |
Band Gap2.629 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 |
Electronic Structure
Band Structure and Density of States
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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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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 296.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 227.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 296.5 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.4 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.1 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 227.3 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 227.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 113.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.8 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 296.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.8 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 104.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 296.5 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 237.2 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 177.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 227.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 296.5 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 170.4 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 284.1 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 121.0 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 284.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 227.3 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 113.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 170.4 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 113.6 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 113.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 56.8 |
| TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 284.1 |
| TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 227.3 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 296.5 |
| SiC (mp-7631) | <1 0 0> | <1 0 1> | 242.0 |
| SiC (mp-7631) | <1 0 1> | <0 1 0> | 237.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 296.5 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 340.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 227.3 |
| BN (mp-984) | <1 1 1> | <0 1 0> | 237.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 237.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 284.1 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 242.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 296.5 |
| LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 170.4 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 340.9 |
| C (mp-66) | <1 0 0> | <0 1 0> | 296.5 |
| C (mp-66) | <1 1 0> | <0 0 1> | 284.1 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 227.3 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 227.3 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 56.8 |
| GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 227.3 |
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 |
|---|---|---|---|
| CaAlH5 (mp-632787) | 0.5870 | 0.009 | 3 |
| BaTaF7 (mvc-10429) | 0.1188 | 0.086 | 3 |
| BaBiF7 (mvc-10438) | 0.3712 | 0.000 | 3 |
| BaWF7 (mvc-10634) | 0.1721 | 0.000 | 3 |
| BaMoF7 (mvc-10636) | 0.1663 | 0.003 | 3 |
| Cs4TlSbCl12 (mp-650007) | 0.7184 | 0.000 | 4 |
| Cs4BiSbCl12 (mp-23583) | 0.6816 | 0.000 | 4 |
| BaCaCuF7 (mvc-10392) | 0.7136 | 0.000 | 4 |
| BaCaCrF7 (mvc-10614) | 0.7246 | 0.036 | 4 |
| BaCaCoF7 (mvc-10630) | 0.6884 | 0.052 | 4 |
| UF6 (mp-672341) | 0.7068 | 0.004 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sb F |
Final Energy/Atom-4.9640 eV |
Corrected Energy-178.7053 eV
-178.7053 eV = -178.7053 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)