Ba1In1Se2
Ba1In1Se2 is a thermodynamically stable semiconducting compound composed of barium, indium, and selenium.
About Ba1In1Se2
Ba1In1Se2 is a ternary chalcogenide that exhibits semiconducting behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for materials research and structural analysis.
Its electronic characteristics suggest potential utility in optoelectronic or sensing technologies where stable, semiconducting materials are required. The compound's structural diversity, supported by multiple reported configurations, highlights its significance in fundamental materials science studies.
Key Properties
Cross-validated computational properties for Ba1In1Se2, 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 Ba1In1Se2, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 1.57 | 0.0000 | -4.362 | 5.15 |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| R3m (No. 160) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ba1In1Se2 is used.
Frequently Asked Questions
Common questions about Ba1In1Se2, answered from cross-validated data.
What is Ba1In1Se2?
Ba1In1Se2 is a thermodynamically stable semiconducting compound composed of barium, indium, and selenium.
What is Ba1In1Se2 used for?
What is the band gap of Ba1In1Se2?
Is Ba1In1Se2 a metal, semiconductor, or insulator?
Is Ba1In1Se2 thermodynamically stable?
What is the crystal structure of Ba1In1Se2?
What is the density of Ba1In1Se2?
How many polymorphs of Ba1In1Se2 are known?
What elements does Ba1In1Se2 contain?
Where does the data for Ba1In1Se2 come from?
How It Compares
As a thermodynamically stable semiconducting phase, Ba1In1Se2 serves as a foundational reference point for exploring the broader landscape of barium-indium-selenide chemistry, providing a baseline for stability and electronic performance in this material class.
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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