material
Bi2Rh3S2
ID:
mp-977592
DOI:
10.17188/1315804
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-0.565 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. |
Density9.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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
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] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 289.0 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 203.3 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.9 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 135.6 |
| GaN (mp-804) | <1 0 0> | <1 1 0> | 289.0 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 273.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 273.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 136.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 273.8 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 289.0 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 289.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.8 |
| GaN (mp-804) | <1 0 1> | <1 0 -1> | 210.8 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 118.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 289.0 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.9 |
| CdS (mp-672) | <1 0 0> | <0 1 0> | 203.3 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 271.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 281.0 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 68.5 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 96.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 289.0 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 203.3 |
| BN (mp-984) | <1 1 0> | <0 1 1> | 236.2 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 1 -1> | 292.9 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 271.1 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 273.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 210.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 271.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 281.0 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 290.2 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 70.3 |
| Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 205.4 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 290.2 |
| MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.2 |
| TiO2 (mp-2657) | <0 0 1> | <1 1 -1> | 195.2 |
| C (mp-66) | <1 1 0> | <1 0 0> | 273.8 |
| GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 289.0 |
| Mg (mp-153) | <0 0 1> | <0 1 0> | 271.1 |
| Mg (mp-153) | <1 1 1> | <1 0 -1> | 281.0 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 273.8 |
| InP (mp-20351) | <1 0 0> | <1 0 -1> | 70.3 |
| TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 273.8 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 136.9 |
| TbScO3 (mp-31119) | <1 1 1> | <1 1 0> | 289.0 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 193.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 68.5 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 96.7 |
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 |
|---|---|---|---|
| Ni3(BiS)2 (mp-553994) | 0.4582 | 0.004 | 3 |
| Ni3(BiSe)2 (mp-30973) | 0.5055 | 0.000 | 3 |
| CsKMg6 (mp-1098049) | 0.7123 | 0.246 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Rh_pv S |
Final Energy/Atom-5.8250 eV |
Corrected Energy-84.2037 eV
-84.2037 eV = -81.5498 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 420725
Submitted by
User remarks:
- Rhodium bismuth sulfide (3/2/2)
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)