As2Be1Si1
This compound is a ternary inorganic material composed of arsenic, beryllium, and silicon. It is primarily studied in the context of solid-state chemistry and materials science research for its structural properties.
AsBeSi
Overview
Key Properties
Cross-validated computational properties for As2Be1Si1, aggregated across 2 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.
1.02 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for As2Be1Si1, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 1.02 | 0.0000 | -4.832 | 4.09 |
| R3m (No. 160) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
Uses
Applications
Where As2Be1Si1 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about As2Be1Si1, answered from cross-validated data.
What is As2Be1Si1?
This compound is a ternary inorganic material composed of arsenic, beryllium, and silicon. It is primarily studied in the context of solid-state chemistry and materials science research for its structural properties.
More questions
What is As2Be1Si1 used for?
As2Be1Si1 is used in materials science research and solid-state chemistry studies.
What is the band gap of As2Be1Si1?
As2Be1Si1 has a DFT-computed band gap of 1.02 eV across 27 reported structures.
Is As2Be1Si1 a metal, semiconductor, or insulator?
With a band gap up to 1.02 eV it is a semiconductor.
Is As2Be1Si1 thermodynamically stable?
Yes — As2Be1Si1 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of As2Be1Si1?
The lowest-energy reported polymorph of As2Be1Si1 is tetragonal symmetry, space group I-42d (No. 122).
What is the density of As2Be1Si1?
The computed density of the ground-state structure of As2Be1Si1 is 4.09 g/cm³.
How many polymorphs of As2Be1Si1 are known?
27 structures of As2Be1Si1 are reported across 2 databases, spanning 19 distinct space groups.
What elements does As2Be1Si1 contain?
As2Be1Si1 contains As, Be, and Si (3 elements).
Where does the data for As2Be1Si1 come from?
As2Be1Si1 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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