BaLiSb
BaLiSb is a thermodynamically stable semiconducting ternary compound containing barium, lithium, and antimony.
About BaLiSb
BaLiSb is a crystalline compound composed of barium, lithium, and antimony. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions. Its electronic character is defined as semiconducting, making it a subject of interest for fundamental studies in solid-state physics and materials science. The material has been documented with multiple structural variations across major databases, highlighting its significance in the exploration of ternary intermetallic systems. Its stable nature provides a reliable platform for investigating how the interplay of alkaline earth, alkali, and pnictogen elements influences electronic behavior. This compound serves as a valuable case study for researchers aiming to understand the structural diversity and potential electronic applications of complex ternary semiconductors.
Key Properties
Cross-validated computational properties for BaLiSb, 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 BaLiSb. 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 BaLiSb, 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. |
|---|---|---|---|---|---|
| — | — | 0.92 | 0.0000 | -0.951 | — |
| P63/mmc (No. 194) | hexagonal | 0.75 | 0.0000 | -1.026 | — |
| P63/mmc (No. 194) | hexagonal | 0.69 | 0.0000 | -3.661 | 4.55 |
| — | — | 0.92 | 0.0005 | -0.951 | — |
| — | — | 0.73 | 0.0062 | -0.945 | — |
| — | — | 0.72 | 0.0560 | -0.895 | — |
| — | — | 0.90 | 0.1256 | -0.826 | — |
| — | — | 0.54 | 0.1629 | -0.788 | — |
| — | — | 0.54 | 0.1633 | -0.788 | — |
| — | — | 0.75 | 0.1715 | -0.780 | — |
| — | — | 1.87 | 0.1857 | -0.766 | — |
| — | — | 0.00 | 0.2745 | -0.677 | — |
Applications
Where BaLiSb is used.
Frequently Asked Questions
Common questions about BaLiSb, answered from cross-validated data.
What is BaLiSb?
BaLiSb is a thermodynamically stable semiconducting ternary compound containing barium, lithium, and antimony.
What is BaLiSb used for?
What is the band gap of BaLiSb?
Is BaLiSb a metal, semiconductor, or insulator?
Is BaLiSb thermodynamically stable?
What is the crystal structure of BaLiSb?
How many polymorphs of BaLiSb are known?
What elements does BaLiSb contain?
Where does the data for BaLiSb come from?
How It Compares
As a unique ternary compound, BaLiSb occupies a distinct position in materials research, serving as a foundational example of stable semiconducting phases formed from these specific elemental constituents.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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