CdCl2O
CdCl2O is a semiconducting oxychloride material that exists as a metastable phase within the transparent conducting oxide class.
About CdCl2O
CdCl2O is a semiconducting oxychloride that occupies a unique position within the broader family of transparent conducting oxides. Its composition, involving cadmium, chlorine, and oxygen, suggests a complex electronic environment that differentiates it from standard binary metal oxides.
While the compound has been identified across multiple structural databases, its thermodynamic status above the hull indicates it is a metastable phase. This characteristic makes it a subject of interest for researchers investigating non-equilibrium synthesis pathways and the limits of structural stability in complex oxide systems.
Key Properties
Cross-validated computational properties for CdCl2O, 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 CdCl2O. 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 CdCl2O, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.80 | 0.4884 | -3.060 | 3.39 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.6958 | -0.144 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.37 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 7.14 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.78 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 4.85 |
Frequently Asked Questions
Common questions about CdCl2O, answered from cross-validated data.
What is CdCl2O?
CdCl2O is a semiconducting oxychloride material that exists as a metastable phase within the transparent conducting oxide class.
What is the band gap of CdCl2O?
Is CdCl2O a metal, semiconductor, or insulator?
Is CdCl2O thermodynamically stable?
What is the crystal structure of CdCl2O?
What is the density of CdCl2O?
How many polymorphs of CdCl2O are known?
What elements does CdCl2O contain?
Where does the data for CdCl2O come from?
How It Compares
Within the transparent conducting oxides class.
Unlike the highly stable and widely utilized ZnO, which serves as a benchmark for transparent conducting oxides, CdCl2O is significantly less thermodynamically robust. While materials like BaSnO3 are prized for their high conductivity and structural reliability, CdCl2O represents a more exotic, experimental member of the class that lacks the established industrial utility of its more stable counterparts.
Related Compounds
Other Transparent Conducting Oxides in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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