La2ReO5
La2ReO5 is a thermodynamically stable semiconducting oxide containing lanthanum and rhenium.
About La2ReO5
La2ReO5 is a complex oxide composed of lanthanum, rhenium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This compound exhibits semiconducting electronic behavior, making it a subject of interest for researchers investigating the interplay between rare-earth elements and transition metals. Its structural diversity is evidenced by multiple reported configurations across various materials databases.
Key Properties
Cross-validated computational properties for La2ReO5, 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 La2ReO5. 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 La2ReO5, 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. |
|---|---|---|---|---|---|
| — | — | 1.18 | 0.0000 | -3.094 | — |
| I4/m (No. 87) | tetragonal | 1.03 | 0.0000 | -3.072 | — |
| I4/m (No. 87) | tetragonal | 1.02 | 0.0000 | -9.144 | 7.49 |
| I4/m (No. 87) | tetragonal | — | — | — | 7.38 |
| I4/m (No. 87) | tetragonal | — | — | — | 7.48 |
| I4/m (No. 87) | tetragonal | — | — | — | 7.68 |
Applications
Where La2ReO5 is used.
Frequently Asked Questions
Common questions about La2ReO5, answered from cross-validated data.
What is La2ReO5?
La2ReO5 is a thermodynamically stable semiconducting oxide containing lanthanum and rhenium.
What is La2ReO5 used for?
What is the band gap of La2ReO5?
Is La2ReO5 a metal, semiconductor, or insulator?
Is La2ReO5 thermodynamically stable?
What is the crystal structure of La2ReO5?
How many polymorphs of La2ReO5 are known?
What elements does La2ReO5 contain?
Where does the data for La2ReO5 come from?
How It Compares
As a distinct oxide phase, La2ReO5 occupies a unique position within the broader landscape of lanthanum-rhenium-oxygen compounds, serving as a stable reference point for studies into ternary oxide systems.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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