CaHoS2
This compound is a ternary sulfide containing calcium, holmium, and sulfur. It belongs to a class of materials often investigated for their unique magnetic and electronic properties in solid-state chemistry research.
CaHoS
Overview
Key Properties
Cross-validated computational properties for CaHoS2, 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.
1.55–2.19 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.
4
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaHoS2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.55 | 0.0000 | -17.397 | 4.77 |
| I-42d (No. 122) | tetragonal | 2.19 | 0.0407 | -17.357 | 5.37 |
| — | — | — | — | — | 5.06 |
| — | — | — | — | — | — |
Uses
Applications
Where CaHoS2 is used.
Solid-state physics researchMaterials science experimentationMagnetic property studies
Reference
Frequently Asked Questions
Common questions about CaHoS2, answered from cross-validated data.
What is CaHoS2?
This compound is a ternary sulfide containing calcium, holmium, and sulfur. It belongs to a class of materials often investigated for their unique magnetic and electronic properties in solid-state chemistry research.
More questions
What is CaHoS2 used for?
CaHoS2 is used in solid-state physics research, materials science experimentation, and magnetic property studies.
What is the band gap of CaHoS2?
CaHoS2 has a DFT-computed band gap of 1.55–2.19 eV across 4 reported structures.
Is CaHoS2 a metal, semiconductor, or insulator?
With a band gap up to 2.19 eV it is a semiconductor.
Is CaHoS2 thermodynamically stable?
Yes — CaHoS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaHoS2?
The lowest-energy reported polymorph of CaHoS2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of CaHoS2?
The computed density of the ground-state structure of CaHoS2 is 4.77 g/cm³.
How many polymorphs of CaHoS2 are known?
4 structures of CaHoS2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does CaHoS2 contain?
CaHoS2 contains Ca, Ho, and S (3 elements).
Where does the data for CaHoS2 come from?
CaHoS2 data is cross-referenced from materials_project, omat24, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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