Bi1Ca1Hg2
Bi1Ca1Hg2 is a metastable, semiconducting ternary compound containing bismuth, calcium, and mercury.
About Bi1Ca1Hg2
Bi1Ca1Hg2 is a complex ternary compound composed of bismuth, calcium, and mercury. As a semiconducting material, it represents a unique intersection of heavy metal and alkaline earth chemistry, presenting a distinct electronic profile within its structural framework.
Due to its position above the thermodynamic hull, this compound is considered metastable. Its existence is documented across a significant number of structural variations, reflecting the complex coordination environments that can arise in mercury-containing intermetallic systems.
Key Properties
Cross-validated computational properties for Bi1Ca1Hg2, 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.
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 Bi1Ca1Hg2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.22 | 1.1927 | -40.328 | 0.82 |
| Cm (No. 8) | — | — | — | — | — |
| Cmm2 (No. 35) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Bi1Ca1Hg2, answered from cross-validated data.
What is Bi1Ca1Hg2?
Bi1Ca1Hg2 is a metastable, semiconducting ternary compound containing bismuth, calcium, and mercury.
What is the band gap of Bi1Ca1Hg2?
Is Bi1Ca1Hg2 a metal, semiconductor, or insulator?
Is Bi1Ca1Hg2 thermodynamically stable?
What is the crystal structure of Bi1Ca1Hg2?
What is the density of Bi1Ca1Hg2?
How many polymorphs of Bi1Ca1Hg2 are known?
What elements does Bi1Ca1Hg2 contain?
Where does the data for Bi1Ca1Hg2 come from?
How It Compares
As a singular entry in this context, Bi1Ca1Hg2 serves as a specialized case study for how ternary combinations of heavy post-transition metals and alkaline earth elements can form semiconducting phases, even when they do not occupy the lowest energy state on the thermodynamic landscape.
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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