ClH2HoO2
ClH2HoO2 is a thermodynamically stable, insulating holmium-based compound containing chlorine, hydrogen, and oxygen.
About ClH2HoO2
ClH2HoO2 is a rare-earth-based compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the holmium halide hydroxide family, it maintains a robust structural arrangement that positions it on the convex hull, indicating significant stability under standard conditions.
This material serves as an important subject for understanding the coordination chemistry of lanthanide centers in the presence of mixed anionic environments. Its wide-band-gap nature makes it a compelling candidate for specialized optical or electronic applications where insulating behavior is required.
Key Properties
Cross-validated computational properties for ClH2HoO2, 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.
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 ClH2HoO2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for ClH2HoO2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for ClH2HoO2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 4.70 | 0.0346 | -6.179 | 5.48 |
| P21/m (No. 11) | monoclinic | — | — | — | 5.47 |
| P21/m (No. 11) | monoclinic | — | — | 0.012 | — |
Applications
Where ClH2HoO2 is used.
Frequently Asked Questions
Common questions about ClH2HoO2, answered from cross-validated data.
What is ClH2HoO2?
ClH2HoO2 is a thermodynamically stable, insulating holmium-based compound containing chlorine, hydrogen, and oxygen.
What is ClH2HoO2 used for?
What is the band gap of ClH2HoO2?
Is ClH2HoO2 a metal, semiconductor, or insulator?
Is ClH2HoO2 thermodynamically stable?
What is the crystal structure of ClH2HoO2?
What is the density of ClH2HoO2?
How many polymorphs of ClH2HoO2 are known?
What elements does ClH2HoO2 contain?
Where does the data for ClH2HoO2 come from?
How It Compares
As a distinct holmium-based halide hydroxide, this compound represents a stable structural configuration within its chemical class, serving as a foundational reference point for studying the behavior of rare-earth elements in complex, multi-anion lattices.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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