BaClH
BaClH is a stable, wide-gap insulating ternary compound composed of barium, chlorine, and hydrogen.
About BaClH
BaClH is a unique ternary inorganic compound composed of barium, chlorine, and hydrogen. As a thermodynamically stable material residing on the convex hull, it represents a robust structural arrangement that is of significant interest for fundamental materials research.
Characterized as a wide-gap insulator, this compound possesses electronic properties typical of materials that strictly limit charge carrier mobility. Its existence in multiple structural configurations highlights the complex coordination chemistry possible within this specific elemental combination.
Key Properties
Cross-validated computational properties for BaClH, aggregated across 3 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 BaClH. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for BaClH, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for BaClH, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.48 | 0.0117 | -4.162 | 4.06 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.12 |
| P4/nmm (No. 129) | tetragonal | — | — | 0.000 | — |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.13 |
Frequently Asked Questions
Common questions about BaClH, answered from cross-validated data.
What is BaClH?
BaClH is a stable, wide-gap insulating ternary compound composed of barium, chlorine, and hydrogen.
What is the band gap of BaClH?
Is BaClH a metal, semiconductor, or insulator?
Is BaClH thermodynamically stable?
What is the crystal structure of BaClH?
What is the density of BaClH?
How many polymorphs of BaClH are known?
What elements does BaClH contain?
Where does the data for BaClH come from?
How It Compares
As a distinct ternary compound, BaClH serves as a foundational example of halide-hydride chemistry. Without direct structural siblings in this specific class, it stands as a primary reference point for understanding how barium integrates with both chlorine and hydrogen to achieve thermodynamic stability.
Data sources & attribution
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
Analyze BaClH in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →