material
BaSiF6
ID:
mp-5588
DOI:
10.17188/1270502
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-3.861 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.383 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure
Density of States
sign indicates spin ↑ ↓
Vibrational Properties
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.3 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 270.6 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 156.2 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 232.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 326.0 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 232.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.9 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 186.3 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 270.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 180.4 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 208.3 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 326.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 208.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 208.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 326.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 46.6 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 279.5 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.3 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 90.2 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 232.9 |
| YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 90.2 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 208.3 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 139.7 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 232.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.0 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 312.5 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 260.4 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 101.5 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 139.7 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 270.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 208.3 |
| Al (mp-134) | <1 1 0> | <1 0 0> | 208.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 326.0 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 139.7 |
| LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 279.5 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 260.4 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 326.0 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 208.3 |
| Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.3 |
| C (mp-66) | <1 0 0> | <1 0 0> | 52.1 |
| C (mp-66) | <1 1 0> | <1 0 0> | 260.4 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 139.7 |
| Mg (mp-153) | <1 0 0> | <1 1 0> | 270.6 |
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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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.16 | -0.00 | 0.00 |
| -0.00 | 2.16 | -0.00 |
| 0.00 | -0.00 | 2.25 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 9.13 | -0.00 | 0.00 |
| -0.00 | 9.13 | -0.00 |
| 0.00 | -0.00 | 8.07 |
Polycrystalline dielectric constant
εpoly∞
2.19
|
Polycrystalline dielectric constant
εpoly
8.78
|
Refractive Index n1.48 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| BaNiF6 (mp-613910) | 0.1555 | 0.000 | 3 |
| RbRuF6 (mp-8014) | 0.1435 | 0.000 | 3 |
| KRuF6 (mp-8013) | 0.1970 | 0.000 | 3 |
| KAsF6 (mp-7569) | 0.0578 | 0.000 | 3 |
| BaGeF6 (mp-14006) | 0.1668 | 0.000 | 3 |
| SrMg2FeH8 (mp-643004) | 0.7392 | 0.000 | 4 |
| LiMgH6Ir (mp-866640) | 0.5801 | 0.000 | 4 |
| Rb19O3 (mp-779582) | 0.5536 | 0.047 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Si F |
Final Energy/Atom-5.8449 eV |
Corrected Energy-46.7593 eV
-46.7593 eV = -46.7593 eV (uncorrected energy)
|
|
Detailed input parameters and outputs for all calculations
ICSD IDs
- 26613
- 201510
- 60882
Submitted by
User remarks:
- Barium hexafluorosilicate
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)