ThZn2
ThZn2 is a stable, metallic intermetallic compound formed from thorium and zinc.
About ThZn2
ThZn2 is a metallic intermetallic compound composed of thorium and zinc. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that persists under standard conditions.
This material is characterized by its metallic electronic nature, lacking a band gap. Its presence across multiple structural databases highlights its significance in fundamental materials science and the study of actinide-based alloys.
Key Properties
Cross-validated computational properties for ThZn2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ThZn2. 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 ThZn2, 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. |
|---|---|---|---|---|---|
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | -30.729 | 9.36 |
| — | — | — | — | — | 9.51 |
| — | — | — | — | — | 9.51 |
| P6/mmm (No. 191) | — | — | — | — | — |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 9.41 |
| — | — | — | — | — | 9.51 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 9.25 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 9.47 |
| Immm (No. 71) | Orthorhombic | — | — | — | 6.37 |
| Immm (No. 71) | Orthorhombic | — | — | — | 8.08 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 8.46 |
| No. 0 | unknown | — | — | — | 3.19 |
Applications
Where ThZn2 is used.
Frequently Asked Questions
Common questions about ThZn2, answered from cross-validated data.
What is ThZn2?
ThZn2 is a stable, metallic intermetallic compound formed from thorium and zinc.
What is ThZn2 used for?
What is the band gap of ThZn2?
Is ThZn2 a metal, semiconductor, or insulator?
Is ThZn2 thermodynamically stable?
What is the crystal structure of ThZn2?
What is the density of ThZn2?
How many polymorphs of ThZn2 are known?
What elements does ThZn2 contain?
Where does the data for ThZn2 come from?
How It Compares
As a stable intermetallic phase, ThZn2 serves as a foundational example of thorium-zinc chemistry, providing a benchmark for understanding the structural diversity and bonding behavior of actinide-transition metal systems.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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