CoAsS
Cobaltite · Cobalt glance
Cobaltite is a sulfide mineral composed of cobalt, arsenic, and sulfur. It is primarily valued as a significant ore for the extraction of cobalt, which is a critical metal used in various industrial and technological sectors.
AsCoS
Overview
Key Properties
Cross-validated computational properties for Cobaltite, 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.
0.85–0.94 eV
Range across DFT structures
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
31
4 databases, 7 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0000 | -12.473 | 6.26 |
| Pca21 (No. 29) | orthorhombic | 0.94 | 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 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.2009 | -12.272 | 6.27 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.2981 | -12.174 | 5.00 |
| P213 (No. 198) | Cubic | — | — | — | 6.33 |
| No. 0 | unknown | — | — | — | 1.58 |
| No. 0 | unknown | — | — | — | 1.58 |
| Pmn21 (No. 31) | — | — | — | — | — |
| P2/m (No. 10) | Monoclinic | — | — | — | 6.17 |
| P213 (No. 198) | Cubic | — | — | — | 6.53 |
Uses
Applications
Where Cobaltite is used.
Cobalt productionMetal alloyingGeological research
Reference
Frequently Asked Questions
Common questions about Cobaltite, answered from cross-validated data.
What is CoAsS?
Cobaltite is a sulfide mineral composed of cobalt, arsenic, and sulfur. It is primarily valued as a significant ore for the extraction of cobalt, which is a critical metal used in various industrial and technological sectors.
More questions
What is CoAsS used for?
Cobaltite (CoAsS) is used in cobalt production, metal alloying, and geological research.
What is the band gap of CoAsS?
Cobaltite (CoAsS) has a DFT-computed band gap of 0.85–0.94 eV across 31 reported structures.
Is CoAsS a metal, semiconductor, or insulator?
With a band gap up to 0.94 eV it is a semiconductor.
Is CoAsS thermodynamically stable?
Yes — Cobaltite (CoAsS) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CoAsS?
The lowest-energy reported polymorph of Cobaltite (CoAsS) is orthorhombic symmetry, space group Pmn21 (No. 31).
What is the density of CoAsS?
The computed density of the ground-state structure of Cobaltite (CoAsS) is 6.26 g/cm³.
How many polymorphs of CoAsS are known?
31 structures of CoAsS are reported across 4 databases, spanning 7 distinct space groups.
What elements does CoAsS contain?
Cobaltite (CoAsS) contains As, Co, and S (3 elements).
Where does the data for CoAsS come from?
CoAsS data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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