AsBeCa
AsBeCa is a thermodynamically stable, semiconducting ternary compound containing arsenic, beryllium, and calcium.
About AsBeCa
AsBeCa is a distinct ternary compound composed of arsenic, beryllium, and calcium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its electronic character is defined as semiconducting, making it a subject of interest for fundamental studies in solid-state physics and materials design. The compound is documented across multiple structural databases, reflecting its status as a well-defined inorganic material. Its unique combination of elements suggests potential for specialized electronic applications where specific band structure characteristics are required. As research into ternary arsenides continues to evolve, AsBeCa serves as a key reference point for understanding the interplay between these specific metallic and metalloid constituents.
Key Properties
Cross-validated computational properties for AsBeCa, 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.
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.
Reported Structures
Lowest-energy structures reported for AsBeCa, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 0.66 | 0.0000 | -4.371 | 3.88 |
| P-6m2 (No. 187) | — | — | — | — | — |
| — | — | — | — | — | 2.91 |
Applications
Where AsBeCa is used.
Frequently Asked Questions
Common questions about AsBeCa, answered from cross-validated data.
What is AsBeCa?
AsBeCa is a thermodynamically stable, semiconducting ternary compound containing arsenic, beryllium, and calcium.
What is AsBeCa used for?
What is the band gap of AsBeCa?
Is AsBeCa a metal, semiconductor, or insulator?
Is AsBeCa thermodynamically stable?
What is the crystal structure of AsBeCa?
What is the density of AsBeCa?
How many polymorphs of AsBeCa are known?
What elements does AsBeCa contain?
Where does the data for AsBeCa come from?
How It Compares
As a standalone entry in this specific ternary system, AsBeCa functions as a foundational example of stable bonding between alkaline earth metals and pnictogens. Unlike more complex or unstable phases that may require extreme synthetic conditions, this compound remains a reliable, stable structure that provides a baseline for exploring the electronic properties of similar ternary arsenide materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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