material
Ba(BiS2)2
ID:
mp-28057
DOI:
10.17188/1202181
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-1.261 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density5.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa(BiS2)2 |
Band Gap0.947 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 214.8 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 214.8 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 107.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 186.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 214.8 |
| C (mp-48) | <1 0 0> | <1 0 0> | 214.8 |
| ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 214.8 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 214.8 |
| LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 214.8 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Ba_sv Bi |
Final Energy/Atom-4.6295 eV |
Corrected Energy-420.7202 eV
-420.7202 eV = -388.8742 eV (uncorrected energy) - 31.8461 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 35632
Submitted by
User remarks:
- Barium dibismuth sulfide
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)