CaCoSO
CaCoSO has a DFT band gap of 0.20–1.84 eV across 20 reported structures in 0 space groups. Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for CaCoSO, aggregated across 1 database.
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 CaCoSO. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (oqmd) reports a hull energy for CaCoSO, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CaCoSO, 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. |
|---|---|---|---|---|---|
| — | — | 1.16 | 0.0465 | -1.872 | — |
| — | — | 1.41 | 0.0786 | -1.840 | — |
| — | — | 1.66 | 0.1123 | -1.806 | — |
| — | — | 0.00 | 0.1836 | -1.735 | — |
| — | — | 1.25 | 0.1925 | -1.726 | — |
| — | — | 0.42 | 0.2236 | -1.695 | — |
| — | — | 1.24 | 0.2796 | -1.639 | — |
| — | — | 1.05 | 0.3050 | -1.613 | — |
| — | — | 0.71 | 0.3281 | -1.590 | — |
| — | — | 1.84 | 0.3395 | -1.579 | — |
| — | — | 0.30 | 0.3629 | -1.555 | — |
| — | — | 1.14 | 0.3870 | -1.531 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaCoSO.
Frequently Asked Questions
Common questions about CaCoSO, answered from cross-validated data.
What is the band gap of CaCoSO?
CaCoSO has a DFT-computed band gap of 0.20–1.84 eV across 20 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is CaCoSO a metal, semiconductor, or insulator?
Is CaCoSO thermodynamically stable?
How many polymorphs of CaCoSO are known?
How is CaCoSO synthesized?
What elements does CaCoSO contain?
Where does the data for CaCoSO come from?
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)
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