AuClO
AuClO is a thermodynamically stable, semiconducting inorganic compound containing gold, chlorine, and oxygen.
About AuClO
AuClO is a distinct inorganic compound composed of gold, chlorine, and oxygen. As a thermodynamically stable material located on the convex hull, it represents a robust configuration within its chemical system, supported by a significant body of structural data across multiple databases. Its electronic character is defined as semiconducting, making it an interesting candidate for specialized electronic and optoelectronic research.
This compound is notable for its stability, which suggests potential for practical synthesis and integration into functional material frameworks. By bridging the properties of noble metal chemistry with halide and oxide components, AuClO offers a unique platform for exploring novel semiconducting behaviors that differ from traditional binary systems.
Key Properties
Cross-validated computational properties for AuClO, 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 AuClO. 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 AuClO, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.10 | 0.0000 | -0.231 | — |
| R-3 (No. 148) | trigonal | 0.98 | 0.1804 | -3.751 | 7.07 |
| P1 (No. 1) | triclinic | — | — | — | 6.14 |
| P-1 (No. 2) | triclinic | — | — | — | 4.80 |
| P2 (No. 3) | monoclinic | — | — | — | 6.07 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.88 |
| P2 (No. 3) | monoclinic | — | — | — | 6.08 |
| R-3 (No. 148) | trigonal | — | — | — | 7.25 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.74 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 7.41 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 8.91 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 10.13 |
Applications
Where AuClO is used.
Frequently Asked Questions
Common questions about AuClO, answered from cross-validated data.
What is AuClO?
AuClO is a thermodynamically stable, semiconducting inorganic compound containing gold, chlorine, and oxygen.
What is AuClO used for?
What is the band gap of AuClO?
Is AuClO a metal, semiconductor, or insulator?
Is AuClO thermodynamically stable?
What is the crystal structure of AuClO?
How many polymorphs of AuClO are known?
What elements does AuClO contain?
Where does the data for AuClO come from?
How It Compares
As a unique entry in its chemical class, AuClO stands out due to its confirmed thermodynamic stability on the convex hull. While many complex gold-based halides and oxides remain difficult to stabilize, this compound demonstrates a favorable energy state that facilitates its existence as a well-defined semiconducting material.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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