Ho2MgS4
Ho2MgS4 is a stable, semiconducting ternary sulfide compound characterized by its structural complexity and potential for electronic applications.
About Ho2MgS4
Ho2MgS4 is a complex sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the holmium-magnesium-sulfur system.
This material is of significant interest in solid-state chemistry due to its structural diversity, with numerous reported configurations across major materials databases. Its stability and semiconducting nature make it a candidate for fundamental studies in chalcogenide materials science.
Key Properties
Cross-validated computational properties for Ho2MgS4, 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 Ho2MgS4. 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 Ho2MgS4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 1.81 | 0.0000 | -6.076 | 4.70 |
| Pca21 (No. 29) | orthorhombic | 1.45 | 0.0166 | -6.059 | 5.27 |
| Pnma (No. 62) | orthorhombic | 2.91 | 0.0193 | -6.057 | 4.72 |
| Fd-3m (No. 227) | cubic | 1.80 | 0.0216 | -2.056 | — |
| Pnma (No. 62) | orthorhombic | 1.89 | 0.0671 | -6.009 | 5.03 |
| I-42d (No. 122) | tetragonal | 2.38 | 0.0809 | -5.995 | 5.67 |
| P-1 (No. 2) | triclinic | 2.64 | 0.1944 | -5.882 | 4.22 |
| Pnma (No. 62) | orthorhombic | 1.62 | 0.2390 | -5.837 | 4.87 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.71 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.77 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.64 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.67 |
Applications
Where Ho2MgS4 is used.
Frequently Asked Questions
Common questions about Ho2MgS4, answered from cross-validated data.
What is Ho2MgS4?
Ho2MgS4 is a stable, semiconducting ternary sulfide compound characterized by its structural complexity and potential for electronic applications.
What is Ho2MgS4 used for?
What is the band gap of Ho2MgS4?
Is Ho2MgS4 a metal, semiconductor, or insulator?
Is Ho2MgS4 thermodynamically stable?
What is the crystal structure of Ho2MgS4?
What is the density of Ho2MgS4?
How many polymorphs of Ho2MgS4 are known?
What elements does Ho2MgS4 contain?
Where does the data for Ho2MgS4 come from?
How It Compares
As a unique ternary sulfide, Ho2MgS4 serves as a representative example of stable rare-earth magnesium chalcogenides, providing a baseline for understanding the structural and electronic trends within this specific class of complex inorganic semiconductors.
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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