material
Al5(BiS4)3
ID:
mvc-12090
DOI:
10.17188/1339671
Final Magnetic Moment2.301 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-1.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.181 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2S3 + Al2S3 |
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 MauguinP42c [112] |
HallP 4 2c |
Point Group42m |
Crystal Systemtetragonal |
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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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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 288.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 173.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 288.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.6 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 230.9 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 230.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 288.6 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 288.6 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 230.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 57.7 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 288.6 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 288.6 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 288.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 230.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 288.6 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 230.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 288.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 288.6 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 288.6 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 288.6 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 288.6 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 115.5 |
| C (mp-66) | <1 0 0> | <0 0 1> | 115.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 288.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 173.2 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 57.7 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 230.9 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 230.9 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 230.9 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 115.5 |
| LaF3 (mp-905) | <1 1 0> | <0 0 1> | 288.6 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 288.6 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 173.2 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 230.9 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 173.2 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 288.6 |
| SiC (mp-7631) | <1 0 1> | <0 0 1> | 230.9 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 288.6 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 288.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 288.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 230.9 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 230.9 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 173.2 |
| C (mp-48) | <1 0 0> | <0 0 1> | 57.7 |
| C (mp-48) | <1 1 0> | <0 0 1> | 230.9 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 288.6 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 288.6 |
| NaCl (mp-22862) | <1 0 0> | <0 0 1> | 288.6 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 288.6 |
| ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 173.2 |
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 |
|---|---|---|---|
| Al5(BiSe4)3 (mvc-12088) | 0.2349 | 0.147 | 3 |
| Al4(BiS4)3 (mvc-12907) | 0.5664 | 0.190 | 3 |
| Al4(BiSe4)3 (mvc-12845) | 0.4297 | 0.186 | 3 |
| Ga2BiS4 (mp-556712) | 0.6926 | 0.000 | 3 |
| Al2BiS4 (mvc-16098) | 0.6855 | 0.000 | 3 |
| LiCuPO4 (mp-769290) | 0.7363 | 0.096 | 4 |
| LiCrPO4 (mp-761396) | 0.7266 | 0.079 | 4 |
| Sb2S5 (mvc-15221) | 0.7403 | 0.034 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Bi S |
Final Energy/Atom-4.6094 eV |
Corrected Energy-400.5983 eV
-400.5983 eV = -368.7522 eV (uncorrected energy) - 31.8461 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)