CoH3
CoH3 is an unstable, metallic cobalt-hydrogen compound known for its extensive structural complexity.
About CoH3
CoH3 is a metallic hydride composed of cobalt and hydrogen. Due to its electronic character, it exhibits conductive properties typical of metallic systems, making it a subject of interest for researchers investigating the behavior of transition metal hydrides under extreme conditions. The compound is notable for its structural diversity, with numerous reported configurations across various databases. As a material that sits above the thermodynamic hull, it is considered inherently unstable under ambient conditions, which highlights the challenges in its synthesis and characterization. Its study is primarily driven by the fundamental physics of metal-hydrogen interactions and the search for novel phases in high-pressure chemistry.
Key Properties
Cross-validated computational properties for CoH3, aggregated across 5 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 CoH3. 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 CoH3, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.1533 | -4.202 | 5.78 |
| — | — | 0.40 | 0.1561 | 0.152 | — |
| — | — | 0.00 | 0.2270 | 0.223 | — |
| — | — | 0.00 | 0.2440 | 0.240 | — |
| — | — | 0.00 | 0.2482 | 0.244 | — |
| — | — | 0.00 | 0.3132 | 0.309 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3143 | 0.310 | — |
| — | — | 0.00 | 0.4107 | 0.407 | — |
| — | — | 0.34 | 0.4732 | 0.469 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.58 |
| P1 (No. 1) | triclinic | — | — | — | 5.90 |
| P1 (No. 1) | triclinic | — | — | — | 1.97 |
Applications
Where CoH3 is used.
Frequently Asked Questions
Common questions about CoH3, answered from cross-validated data.
What is CoH3?
CoH3 is an unstable, metallic cobalt-hydrogen compound known for its extensive structural complexity.
What is CoH3 used for?
What is the band gap of CoH3?
Is CoH3 a metal, semiconductor, or insulator?
Is CoH3 thermodynamically stable?
What is the crystal structure of CoH3?
What is the density of CoH3?
How many polymorphs of CoH3 are known?
What elements does CoH3 contain?
Where does the data for CoH3 come from?
How It Compares
As a member of the transition metal hydride family, CoH3 represents a complex, structurally rich system that lacks a stable ground state at standard pressure. Unlike more conventional, stable hydrides, its position above the thermodynamic hull suggests that its existence is highly dependent on specific environmental constraints, positioning it as a specialized subject for theoretical and experimental exploration rather than a standard industrial material.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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