CaHCl
CaHCl has a DFT band gap of 3.84 eV across 6 reported structures in 5 space groups; its lowest-energy polymorph is tetragonal (P4/nmm (No. 129)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CaHCl, 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.
3.84 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaHCl, 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 | 3.84 | 0.0000 | -4.173 | 2.53 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P3m1 (No. 156) | Trigonal | — | — | — | 2.54 |
| No. 0 | unknown | — | — | — | 1.25 |
| C2 (No. 5) | Monoclinic | — | — | — | 3.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.07 |
Reference
Frequently Asked Questions
Common questions about CaHCl, answered from cross-validated data.
What is the band gap of CaHCl?
CaHCl has a DFT-computed band gap of 3.84 eV across 6 reported structures.
More questions
Is CaHCl a metal, semiconductor, or insulator?
With a wide band gap up to 3.84 eV it is an insulator / wide-band-gap material.
Is CaHCl thermodynamically stable?
Yes — CaHCl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaHCl?
The lowest-energy reported polymorph of CaHCl is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of CaHCl?
The computed density of the ground-state structure of CaHCl is 2.53 g/cm³.
How many polymorphs of CaHCl are known?
6 structures of CaHCl are reported across 4 databases, spanning 5 distinct space groups.
What elements does CaHCl contain?
CaHCl contains Ca, Cl, and H (3 elements).
Where does the data for CaHCl come from?
CaHCl data is cross-referenced from materials_project, jarvis, mpaloe, cod.
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Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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