BaClH
Barium chloride hydride is a crystalline inorganic compound that combines barium, chlorine, and hydrogen. It is primarily studied for its structural properties and potential roles in advanced materials research.
BaClH
Overview
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.
1.11–3.48 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 3 space groups
Validation
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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 0.0000 | -4.222 | 4.06 |
| P21/c (No. 14) | monoclinic | 1.11 | 0.9713 | -3.291 | 3.86 |
| No. 0 | unknown | — | — | — | 2.06 |
| P4/nmm (No. 129) | — | — | — | — | — |
Uses
Applications
Where BaClH is used.
Materials science researchChemical synthesis studies
Reference
Frequently Asked Questions
Common questions about BaClH, answered from cross-validated data.
What is BaClH?
Barium chloride hydride is a crystalline inorganic compound that combines barium, chlorine, and hydrogen. It is primarily studied for its structural properties and potential roles in advanced materials research.
More questions
What is BaClH used for?
BaClH is used in materials science research and chemical synthesis studies.
What is the band gap of BaClH?
BaClH has a DFT-computed band gap of 1.11–3.48 eV across 4 reported structures.
Is BaClH a metal, semiconductor, or insulator?
With a wide band gap up to 3.48 eV it is an insulator / wide-band-gap material.
Is BaClH thermodynamically stable?
Yes — BaClH sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaClH?
The lowest-energy reported polymorph of BaClH is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of BaClH?
The computed density of the ground-state structure of BaClH is 4.06 g/cm³.
How many polymorphs of BaClH are known?
4 structures of BaClH are reported across 3 databases, spanning 3 distinct space groups.
What elements does BaClH contain?
BaClH contains Ba, Cl, and H (3 elements).
Where does the data for BaClH come from?
BaClH data is cross-referenced from materials_project, cod, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
Analyze BaClH in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →