CaCl2
calcium chloride · calcium dichloride
Calcium chloride is a salt that exists as a white solid and is highly soluble in water. It is widely utilized for its hygroscopic properties, meaning it effectively absorbs moisture from its surroundings.
CaCl
Overview
Key Properties
Cross-validated computational properties for calcium chloride, 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.
4.88–5.60 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
141
4 databases, 24 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaCl2, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 5.60 | 0.0000 | -9.095 | 2.20 |
| Pnnm (No. 58) | orthorhombic | 5.40 | 0.0011 | -9.094 | 2.16 |
| P42/mnm (No. 136) | tetragonal | 5.35 | 0.0019 | -9.093 | 2.15 |
| Fm-3m (No. 225) | cubic | 4.88 | 0.0422 | -9.053 | 2.44 |
| Pnma (No. 62) | orthorhombic | 5.33 | 0.1027 | -8.992 | 1.62 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.32 |
| P42/mnm (No. 136) | — | — | — | — | — |
| Pbcn (No. 60) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 1.87 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.56 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCl2.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where calcium chloride is used.
de-icing roadsdust control on unpaved surfacesfood additivedesiccant in industrial processesconcrete acceleration
Reference
Frequently Asked Questions
Common questions about calcium chloride, answered from cross-validated data.
What is CaCl2?
Calcium chloride is a salt that exists as a white solid and is highly soluble in water. It is widely utilized for its hygroscopic properties, meaning it effectively absorbs moisture from its surroundings.
More questions
What is CaCl2 used for?
calcium chloride (CaCl2) is used in de-icing roads, dust control on unpaved surfaces, food additive, desiccant in industrial processes, and concrete acceleration.
What is the band gap of CaCl2?
calcium chloride (CaCl2) has a DFT-computed band gap of 4.88–5.60 eV across 141 reported structures.
Is CaCl2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.60 eV it is an insulator / wide-band-gap material.
Is CaCl2 thermodynamically stable?
Yes — calcium chloride (CaCl2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaCl2?
The lowest-energy reported polymorph of calcium chloride (CaCl2) is orthorhombic symmetry, space group Pbcn (No. 60).
What is the density of CaCl2?
The computed density of the ground-state structure of calcium chloride (CaCl2) is 2.20 g/cm³.
How many polymorphs of CaCl2 are known?
141 structures of CaCl2 are reported across 4 databases, spanning 24 distinct space groups.
How is CaCl2 synthesized?
Literature-reported routes for CaCl2 include sol-gel (2 procedures documented).
What elements does CaCl2 contain?
calcium chloride (CaCl2) contains Ca and Cl (2 elements).
Where does the data for CaCl2 come from?
CaCl2 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze CaCl2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →