AsCaMg
AsCaMg is a stable, semiconducting ternary compound containing arsenic, calcium, and magnesium.
About AsCaMg
AsCaMg is a ternary compound composed of arsenic, calcium, and magnesium. It is characterized as a thermodynamically stable material that sits on the convex hull, indicating a robust structural configuration under standard conditions.
As a semiconducting material, AsCaMg is of interest for its electronic properties. Its existence across multiple reported structures highlights its significance in the study of complex pnictide systems and their potential for specialized electronic applications.
Key Properties
Cross-validated computational properties for AsCaMg, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AsCaMg. 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 AsCaMg, 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 | 1.26 | 0.0000 | -10.088 | 3.30 |
| No. 0 | unknown | — | — | — | 1.99 |
| — | — | — | — | — | 3.01 |
Frequently Asked Questions
Common questions about AsCaMg, answered from cross-validated data.
What is AsCaMg?
AsCaMg is a stable, semiconducting ternary compound containing arsenic, calcium, and magnesium.
What is the band gap of AsCaMg?
Is AsCaMg a metal, semiconductor, or insulator?
Is AsCaMg thermodynamically stable?
What is the crystal structure of AsCaMg?
What is the density of AsCaMg?
How many polymorphs of AsCaMg are known?
What elements does AsCaMg contain?
Where does the data for AsCaMg come from?
How It Compares
As a unique ternary pnictide, AsCaMg represents a distinct structural arrangement within its chemical family. While it currently stands as a singular entry in this context, its stability and semiconducting nature position it as a foundational reference point for future investigations into related calcium-magnesium-arsenic systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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