SiAs
SiAs has a DFT band gap of 1.45 eV across 73 reported structures in 16 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for SiAs, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
1.45 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
73
3 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SiAs, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.45 | 0.0000 | -11.860 | 3.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.75 |
| P2/m (No. 10) | Monoclinic | — | — | — | 4.35 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.99 |
| P1 (No. 1) | Triclinic | — | — | — | 5.54 |
| P1 (No. 1) | Triclinic | — | — | — | 2.49 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.69 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.31 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.48 |
Reference
Frequently Asked Questions
Common questions about SiAs, answered from cross-validated data.
What is the band gap of SiAs?
SiAs has a DFT-computed band gap of 1.45 eV across 73 reported structures.
More questions
Is SiAs a metal, semiconductor, or insulator?
With a band gap up to 1.45 eV it is a semiconductor.
Is SiAs thermodynamically stable?
Yes — SiAs sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SiAs?
The lowest-energy reported polymorph of SiAs is monoclinic symmetry, space group C2/m (No. 12).
What is the density of SiAs?
The computed density of the ground-state structure of SiAs is 3.56 g/cm³.
How many polymorphs of SiAs are known?
73 structures of SiAs are reported across 3 databases, spanning 16 distinct space groups.
What elements does SiAs contain?
SiAs contains As and Si (2 elements).
Where does the data for SiAs come from?
SiAs data is cross-referenced from materials_project, mpaloe.
Explore
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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