Se2Zr2
Se2Zr2 is a thermodynamically stable metallic compound formed from zirconium and selenium that is frequently documented in structural research.
About Se2Zr2
Se2Zr2 is a metallic inorganic compound composed of selenium and zirconium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that persists under standard conditions. Its metallic electronic character suggests high conductivity, making it an interesting candidate for studies involving electron transport and solid-state chemistry. The material has been extensively documented in structural databases, reflecting significant interest from the research community. This widespread reporting underscores its importance as a stable, well-characterized binary system that serves as a benchmark for understanding zirconium-chalcogenide interactions. Its stability and predictable structural behavior make it a valuable reference point for materials scientists investigating metallic chalcogenides.
Key Properties
Cross-validated computational properties for Se2Zr2, aggregated across 5 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 Se2Zr2, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0000 | -20.088 | 7.03 |
| P-1 (No. 2) | triclinic | 0.00 | 0.3385 | -19.749 | 5.69 |
| P1 (No. 1) | triclinic | 0.00 | 0.4124 | -19.675 | 5.73 |
| C2/m (No. 12) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Imma (No. 74) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P-3m1 (No. 164) | — | — | — | — | — |
| Fd-3m (No. 227) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where Se2Zr2 is used.
Frequently Asked Questions
Common questions about Se2Zr2, answered from cross-validated data.
What is Se2Zr2?
Se2Zr2 is a thermodynamically stable metallic compound formed from zirconium and selenium that is frequently documented in structural research.
What is Se2Zr2 used for?
What is the band gap of Se2Zr2?
Is Se2Zr2 a metal, semiconductor, or insulator?
Is Se2Zr2 thermodynamically stable?
What is the crystal structure of Se2Zr2?
What is the density of Se2Zr2?
How many polymorphs of Se2Zr2 are known?
What elements does Se2Zr2 contain?
Where does the data for Se2Zr2 come from?
How It Compares
As a thermodynamically stable metallic phase, Se2Zr2 occupies a distinct position within the landscape of binary zirconium-selenium compounds. Unlike more transient or metastable phases that may require specific synthesis conditions, this compound represents a reliable, energy-minimized configuration that serves as a foundational reference for the broader class of zirconium-based metallic conductors.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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