CoAsS
Cobaltite · Cobalt glance
CoAsS is a stable, semiconducting cobalt arsenic sulfide mineral that serves as an important industrial source of cobalt.
About Cobaltite
CoAsS is a naturally occurring, thermodynamically stable sulfide mineral that functions as a semiconductor. Its robust structural integrity and consistent presence on the convex hull make it a significant subject of study in mineralogy and materials science.
As a primary ore for cobalt, this compound is vital for industrial processes requiring high-performance metallic elements. Its distinct electronic character and structural stability allow it to persist in complex geological environments, serving as a reliable precursor for various technological applications.
Key Properties
Cross-validated computational properties for Cobaltite, 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 CoAsS. 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 CoAsS, 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. |
|---|---|---|---|---|---|
| — | — | 0.88 | 0.0000 | -0.545 | — |
| Pca21 (No. 29) | orthorhombic | 0.82 | 0.0000 | -0.492 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0000 | -12.473 | 6.26 |
| — | — | 0.86 | 0.0000 | -0.545 | — |
| — | — | 0.00 | 0.0000 | -0.545 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0004 | -0.492 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0004 | -0.492 | — |
| P213 (No. 198) | cubic | 0.89 | 0.0027 | -0.490 | — |
| — | — | 0.89 | 0.0033 | -0.542 | — |
| Pca21 (No. 29) | orthorhombic | 0.82 | 0.0067 | -12.466 | 6.42 |
| P213 (No. 198) | cubic | 0.85 | 0.0118 | -12.461 | 6.42 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.1175 | -12.355 | 6.06 |
Applications
Where Cobaltite is used.
Frequently Asked Questions
Common questions about Cobaltite, answered from cross-validated data.
What is CoAsS?
CoAsS is a stable, semiconducting cobalt arsenic sulfide mineral that serves as an important industrial source of cobalt.
What is CoAsS used for?
What is the band gap of CoAsS?
Is CoAsS a metal, semiconductor, or insulator?
Is CoAsS thermodynamically stable?
What is the crystal structure of CoAsS?
How many polymorphs of CoAsS are known?
What elements does CoAsS contain?
Where does the data for CoAsS come from?
How It Compares
As a prominent member of the sulfide mineral group, CoAsS is recognized for its exceptional thermodynamic stability, which distinguishes it as a reliable and well-characterized phase in geological and synthetic systems.
Data sources & attribution
- 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)
- 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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