material
Bi8AsAuCl9
ID:
mp-570053
DOI:
10.17188/1275445
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-0.907 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.316 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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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] |
|---|---|---|---|
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 159.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 159.2 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 159.2 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 159.2 |
| Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 159.2 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 159.2 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 159.2 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 159.2 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 159.2 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 159.2 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 159.2 |
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.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi As Au Cl |
Final Energy/Atom-3.5471 eV |
Corrected Energy-291.6836 eV
Uncorrected energy = -269.5796 eV
Composition-based energy adjustment (-0.614 eV/atom x 36.0 atoms) = -22.1040 eV
Corrected energy = -291.6836 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 419789
Submitted by
User remarks:
- Decabismuth-digold-bis(tris(trichlorobismuthyl)arsane)
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)