As
arsenic · metallic arsenic, grey arsenic
Arsenic is a thermodynamically stable, metallic elemental solid known for its complex structural variety.
About arsenic
Arsenic is a naturally occurring elemental solid characterized by its distinct metallic electronic behavior. As a thermodynamically stable phase that resides on the convex hull, it represents a robust structural configuration in its elemental form.
This material is highly significant due to its extensive structural diversity, as evidenced by the large number of reported configurations across various databases. Its metallic nature and stability make it a foundational subject for studying elemental bonding and solid-state phase transitions.
Key Properties
Cross-validated computational properties for arsenic, aggregated across 6 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of As. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for As, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 1.88 | 0.0000 | 3.368 | — |
| Cmce (No. 64) | orthorhombic | 0.08 | 0.0000 | 0.025 | — |
| Cmce (No. 64) | orthorhombic | 0.08 | 0.0000 | 0.025 | — |
| Cmce (No. 64) | orthorhombic | 0.08 | 0.0000 | 0.025 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | 0.000 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | 0.123 | — |
| — | — | 0.00 | 0.0000 | 0.000 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | 0.000 | — |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.0000 | -14.708 | 5.05 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | 0.123 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | 0.574 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0110 | -14.697 | 5.50 |
Applications
Where arsenic is used.
Frequently Asked Questions
Common questions about arsenic, answered from cross-validated data.
What is As?
Arsenic is a thermodynamically stable, metallic elemental solid known for its complex structural variety.
What is As used for?
What is the band gap of As?
Is As a metal, semiconductor, or insulator?
Is As thermodynamically stable?
What is the crystal structure of As?
How many polymorphs of As are known?
What elements does As contain?
Where does the data for As come from?
How It Compares
As a standalone elemental material, arsenic serves as a primary reference point for understanding the properties of group fifteen metalloids. It occupies a unique position in materials science due to its inherent stability and the complexity of its structural arrangements compared to simpler elemental systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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