CaCl2O4
CaCl2O4 has a DFT band gap of 0.35–2.67 eV across 6 reported structures in 2 space groups; its reference structure is triclinic (P-1 (No. 2)). Cross-validated across 3 computational databases.
CaClO
At a glance
Key Properties
Cross-validated computational properties for CaCl2O4, 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.
0.35–2.67 eV
Range across DFT structures · ground state: insulator
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.
0.147 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.
Unstable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaCl2O4. 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.
0.82 / 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.
0.044 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
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 CaCl2O4, 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. |
|---|---|---|---|---|---|
| Ccce (No. 68) | orthorhombic | 2.67 | 0.1466 | -0.944 | — |
| Ccce (No. 68) | orthorhombic | 2.60 | 0.1905 | -4.878 | 2.63 |
| P-1 (No. 2) | triclinic | 0.35 | 0.5364 | -4.532 | 2.17 |
| P-1 (No. 2) | triclinic | 0.00 | 0.5870 | -4.482 | 2.30 |
| P-1 (No. 2) | triclinic | — | — | — | 1.76 |
| Ccce (No. 68) | orthorhombic | — | — | — | 2.80 |
Reference
Frequently Asked Questions
Common questions about CaCl2O4, answered from cross-validated data.
What is the band gap of CaCl2O4?
CaCl2O4 has a DFT-computed band gap of 0.35–2.67 eV across 6 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is CaCl2O4 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 2.67 eV (a semiconductor). Measured gaps are typically larger.
Is CaCl2O4 thermodynamically stable?
CaCl2O4 has a lowest energy above hull of 0.147 eV/atom (unstable).
What is the crystal structure of CaCl2O4?
The reference structure of CaCl2O4 is triclinic symmetry, space group P-1 (No. 2).
What is the density of CaCl2O4?
The computed density of the ground-state structure of CaCl2O4 is 2.17 g/cm³.
How many polymorphs of CaCl2O4 are known?
6 structures of CaCl2O4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does CaCl2O4 contain?
CaCl2O4 contains Ca, Cl, and O (3 elements).
Where does the data for CaCl2O4 come from?
CaCl2O4 data is cross-referenced from jarvis, materials_project, cod.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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