Ba1Ca1Na2
Ba1Ca1Na2 is an unstable, semiconducting ternary compound consisting of barium, calcium, and sodium.
About Ba1Ca1Na2
Ba1Ca1Na2 is a complex ternary compound composed of barium, calcium, and sodium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple metallic alloys, placing it as a subject of interest for fundamental solid-state research.
Despite its structural diversity, with numerous reported configurations, the compound is characterized as being above the thermodynamic hull. This suggests that the material is inherently unstable under standard conditions, making it a challenging subject for experimental synthesis and practical integration.
Key Properties
Cross-validated computational properties for Ba1Ca1Na2, 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 Ba1Ca1Na2, 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 | 1.0330 | -0.625 | 0.15 |
| P4/mmm (No. 123) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P2/m (No. 10) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ba1Ca1Na2, answered from cross-validated data.
What is Ba1Ca1Na2?
Ba1Ca1Na2 is an unstable, semiconducting ternary compound consisting of barium, calcium, and sodium.
What is the band gap of Ba1Ca1Na2?
Is Ba1Ca1Na2 a metal, semiconductor, or insulator?
Is Ba1Ca1Na2 thermodynamically stable?
What is the crystal structure of Ba1Ca1Na2?
What is the density of Ba1Ca1Na2?
How many polymorphs of Ba1Ca1Na2 are known?
What elements does Ba1Ca1Na2 contain?
Where does the data for Ba1Ca1Na2 come from?
How It Compares
As a unique ternary intermetallic, Ba1Ca1Na2 represents a specialized case within its structural class. Without direct siblings to compare against, it stands as an example of the complex phase space accessible to alkaline earth and alkali metal combinations, highlighting the delicate balance required to achieve thermodynamic stability in such systems.
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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