Ho4MgS7
Ho4MgS7 is a semiconducting ternary sulfide containing holmium, magnesium, and sulfur that is considered likely to be synthesizable.
About Ho4MgS7
Ho4MgS7 is a complex ternary sulfide incorporating holmium and magnesium. As a semiconducting material, it exhibits electronic properties that distinguish it from simple binary sulfides, making it a candidate for specialized solid-state applications.
Its status as a near-hull compound suggests that it is thermodynamically accessible for synthesis. The existence of multiple reported structures indicates that this material is a recognized entity in materials databases, warranting further investigation into its structural and electronic behavior.
Key Properties
Cross-validated computational properties for Ho4MgS7, 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 Ho4MgS7. 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 Ho4MgS7, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 1.07 | 0.0206 | -6.309 | 5.71 |
| Cm (No. 8) | monoclinic | 1.01 | 0.0232 | -2.126 | — |
| Cm (No. 8) | monoclinic | — | — | — | 5.86 |
| Cm (No. 8) | monoclinic | — | — | — | 5.71 |
| Cm (No. 8) | monoclinic | — | — | — | 5.81 |
Applications
Where Ho4MgS7 is used.
Frequently Asked Questions
Common questions about Ho4MgS7, answered from cross-validated data.
What is Ho4MgS7?
Ho4MgS7 is a semiconducting ternary sulfide containing holmium, magnesium, and sulfur that is considered likely to be synthesizable.
What is Ho4MgS7 used for?
What is the band gap of Ho4MgS7?
Is Ho4MgS7 a metal, semiconductor, or insulator?
Is Ho4MgS7 thermodynamically stable?
What is the crystal structure of Ho4MgS7?
What is the density of Ho4MgS7?
How many polymorphs of Ho4MgS7 are known?
What elements does Ho4MgS7 contain?
Where does the data for Ho4MgS7 come from?
How It Compares
As a unique ternary sulfide, Ho4MgS7 represents a specialized niche in inorganic chemistry. Without direct structural siblings in this specific class, it serves as a distinct example of how rare-earth and alkaline-earth elements can be combined with sulfur to create stable, semiconducting architectures.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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