Ho4S12Sc4
This compound is a complex sulfide containing holmium and scandium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
HoSSc
Overview
Key Properties
Cross-validated computational properties for Ho4S12Sc4, 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.
1.59–1.77 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.
0.007 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.
Near hull (likely 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 Ho4S12Sc4, 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 | 1.59 | 0.0073 | -15.943 | 4.81 |
| Pna21 (No. 33) | orthorhombic | 1.77 | 0.0129 | -15.938 | 4.78 |
| — | — | — | — | — | 4.98 |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where Ho4S12Sc4 is used.
Academic researchMaterials science studiesSolid-state physics investigations
Reference
Frequently Asked Questions
Common questions about Ho4S12Sc4, answered from cross-validated data.
What is Ho4S12Sc4?
This compound is a complex sulfide containing holmium and scandium. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
More questions
What is Ho4S12Sc4 used for?
Ho4S12Sc4 is used in academic research, materials science studies, and solid-state physics investigations.
What is the band gap of Ho4S12Sc4?
Ho4S12Sc4 has a DFT-computed band gap of 1.59–1.77 eV across 4 reported structures.
Is Ho4S12Sc4 a metal, semiconductor, or insulator?
With a band gap up to 1.77 eV it is a semiconductor.
Is Ho4S12Sc4 thermodynamically stable?
Ho4S12Sc4 has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of Ho4S12Sc4?
The lowest-energy reported polymorph of Ho4S12Sc4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ho4S12Sc4?
The computed density of the ground-state structure of Ho4S12Sc4 is 4.81 g/cm³.
How many polymorphs of Ho4S12Sc4 are known?
4 structures of Ho4S12Sc4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Ho4S12Sc4 contain?
Ho4S12Sc4 contains Ho, S, and Sc (3 elements).
Where does the data for Ho4S12Sc4 come from?
Ho4S12Sc4 data is cross-referenced from materials_project, omat24, aflow.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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