CaHg
CaHg is a stable metallic intermetallic compound formed from calcium and mercury that is frequently studied for its diverse structural configurations.
About CaHg
CaHg is a thermodynamically stable intermetallic compound composed of calcium and mercury. As a metallic phase, it exhibits characteristic conductive properties and structural integrity that place it on the convex hull of stability, indicating a robust atomic arrangement.
This material is of significant interest in condensed matter physics and materials science due to its well-documented structural diversity. With numerous reported structures across multiple databases, it serves as a foundational subject for understanding binary alloy systems and phase formation.
Key Properties
Cross-validated computational properties for CaHg, aggregated across 4 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 CaHg. 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 CaHg, 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 | 0.00 | 0.0000 | -28.796 | 7.55 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.94 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.49 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.07 |
| P1 (No. 1) | Triclinic | — | — | — | 5.69 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.06 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 4.73 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.71 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.34 |
| P1 (No. 1) | Triclinic | — | — | — | 4.67 |
| P1 (No. 1) | Triclinic | — | — | — | 5.38 |
Applications
Where CaHg is used.
Frequently Asked Questions
Common questions about CaHg, answered from cross-validated data.
What is CaHg?
CaHg is a stable metallic intermetallic compound formed from calcium and mercury that is frequently studied for its diverse structural configurations.
What is CaHg used for?
What is the band gap of CaHg?
Is CaHg a metal, semiconductor, or insulator?
Is CaHg thermodynamically stable?
What is the crystal structure of CaHg?
What is the density of CaHg?
How many polymorphs of CaHg are known?
What elements does CaHg contain?
Where does the data for CaHg come from?
How It Compares
As a distinct binary intermetallic, CaHg represents a fundamental case study in calcium-mercury chemistry, serving as a benchmark for evaluating the structural complexity and stability trends often observed in similar alkaline earth-mercury systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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