material
BiS2
ID:
mvc-7058
DOI:
10.17188/1322484
Final Magnetic Moment1.987 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.260 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.441 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiS2 |
Band Gap0.000 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
Band Structure
Density of States
sign indicates spin ↑ ↓
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> | 228.7 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 160.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 320.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 330.7 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 274.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 208.2 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 208.2 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 280.6 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 198.4 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 198.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 228.7 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 228.7 |
| GaSe (mp-1943) | <1 1 0> | <1 0 1> | 241.2 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 208.2 |
| Al (mp-134) | <1 1 0> | <1 1 1> | 208.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 330.7 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 330.7 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 45.7 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 187.1 |
| LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 160.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 320.2 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 320.2 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 93.5 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 228.7 |
| CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 160.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 280.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 264.5 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 182.9 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 132.3 |
| GaP (mp-2490) | <1 1 1> | <1 0 1> | 160.8 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 182.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.9 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 241.2 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 264.5 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 274.4 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 208.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.7 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 182.9 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 228.7 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 228.7 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 241.2 |
| Ag (mp-124) | <1 1 1> | <1 0 1> | 241.2 |
| Ni (mp-23) | <1 0 0> | <1 0 0> | 198.4 |
| Ni (mp-23) | <1 1 0> | <1 1 0> | 280.6 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 45.7 |
| InSb (mp-20012) | <1 1 0> | <1 1 0> | 187.1 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 228.7 |
| PbSe (mp-2201) | <1 0 0> | <0 0 1> | 182.9 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 241.2 |
| GaSe (mp-1943) | <1 1 1> | <1 0 1> | 241.2 |
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 |
|---|---|---|---|
| K2B2S7 (mp-4351) | 0.6667 | 0.000 | 3 |
| GaPS4 (mp-30979) | 0.6039 | 0.000 | 3 |
| GaCuI4 (mp-29403) | 0.5654 | 0.000 | 3 |
| AlCuCl4 (mp-28020) | 0.6546 | 0.000 | 3 |
| GaCuCl4 (mp-29362) | 0.6402 | 0.000 | 3 |
| SnS2 (mvc-7051) | 0.2701 | 0.067 | 2 |
| SiS2 (mp-7583) | 0.3743 | 0.052 | 2 |
| GeSe2 (mp-10074) | 0.1894 | 0.015 | 2 |
| GeS2 (mp-7582) | 0.2798 | 0.021 | 2 |
| CeSe2 (mp-1080260) | 0.3173 | 0.531 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi S |
Final Energy/Atom-3.8692 eV |
Corrected Energy-25.8687 eV
-25.8687 eV = -23.2149 eV (uncorrected energy) - 2.6538 eV (MP Anion 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)