Er2MgS4
Er2MgS4 is a stable, semiconducting ternary sulfide material composed of erbium, magnesium, and sulfur.
About Er2MgS4
Er2MgS4 is a ternary sulfide compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of erbium, magnesium, and sulfur atoms that maintains structural integrity under standard conditions. The compound has garnered significant interest in materials research, evidenced by its presence across multiple structural databases. Its stable configuration makes it a compelling subject for investigations into the electronic and optical properties of rare-earth-containing chalcogenides. These materials are frequently explored for their potential in optoelectronics and specialized semiconductor applications where precise control over electronic behavior is required.
Key Properties
Cross-validated computational properties for Er2MgS4, 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.
Reported Structures
Lowest-energy structures reported for Er2MgS4, 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 | 2.01 | 0.0000 | -6.076 | 4.80 |
| Pnma (No. 62) | orthorhombic | 2.54 | 0.0229 | -6.053 | 4.74 |
| Pca21 (No. 29) | orthorhombic | 1.46 | 0.0237 | -6.052 | 5.38 |
| Cmc21 (No. 36) | orthorhombic | 1.44 | 0.0243 | -6.052 | 5.40 |
| Pnma (No. 62) | orthorhombic | 1.94 | 0.0667 | -6.009 | 5.10 |
| I-42d (No. 122) | tetragonal | 2.33 | 0.0907 | -5.985 | 5.79 |
| P-1 (No. 2) | triclinic | 2.69 | 0.1971 | -5.879 | 4.30 |
| Pnma (No. 62) | orthorhombic | 1.62 | 0.2515 | -5.825 | 4.97 |
| P-1 (No. 2) | — | — | — | — | — |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.79 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.86 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.89 |
Applications
Where Er2MgS4 is used.
Frequently Asked Questions
Common questions about Er2MgS4, answered from cross-validated data.
What is Er2MgS4?
Er2MgS4 is a stable, semiconducting ternary sulfide material composed of erbium, magnesium, and sulfur.
What is Er2MgS4 used for?
What is the band gap of Er2MgS4?
Is Er2MgS4 a metal, semiconductor, or insulator?
Is Er2MgS4 thermodynamically stable?
What is the crystal structure of Er2MgS4?
What is the density of Er2MgS4?
How many polymorphs of Er2MgS4 are known?
What elements does Er2MgS4 contain?
Where does the data for Er2MgS4 come from?
How It Compares
As a member of the complex sulfide family, Er2MgS4 stands out for its thermodynamic stability and well-defined structural profile. While many ternary chalcogenides can be difficult to synthesize or prone to phase instability, this compound occupies a favorable position on the convex hull, marking it as a reliable candidate for experimental study and fundamental characterization within its class.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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