Li5ReN4
Li5ReN4 is a thermodynamically stable, semiconducting lithium rhenium nitride.
About Li5ReN4
Li5ReN4 is a complex quaternary nitride featuring a combination of lithium, rhenium, and nitrogen. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within its chemical system. Its electronic character is defined as semiconducting, making it an interesting subject for fundamental solid-state research. The compound has been identified across multiple structural databases, reflecting significant interest in its atomic configuration. It serves as a key example of how transition metals like rhenium can integrate into lithium-rich nitride frameworks to create stable, semiconducting materials. Its specific electronic properties offer potential pathways for exploring new functional materials in advanced energy or electronic applications.
Key Properties
Cross-validated computational properties for Li5ReN4, 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 Li5ReN4. 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 Li5ReN4, 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. |
|---|---|---|---|---|---|
| — | — | 2.92 | 0.0000 | -0.742 | — |
| Pmmn (No. 59) | orthorhombic | 2.90 | 0.0000 | -0.813 | — |
| Pmmn (No. 59) | orthorhombic | 2.85 | 0.0000 | -10.903 | 4.28 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.14 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.20 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.29 |
Applications
Where Li5ReN4 is used.
Frequently Asked Questions
Common questions about Li5ReN4, answered from cross-validated data.
What is Li5ReN4?
Li5ReN4 is a thermodynamically stable, semiconducting lithium rhenium nitride.
What is Li5ReN4 used for?
What is the band gap of Li5ReN4?
Is Li5ReN4 a metal, semiconductor, or insulator?
Is Li5ReN4 thermodynamically stable?
What is the crystal structure of Li5ReN4?
How many polymorphs of Li5ReN4 are known?
What elements does Li5ReN4 contain?
Where does the data for Li5ReN4 come from?
How It Compares
As a distinct member of the lithium-rhenium-nitrogen system, Li5ReN4 stands out for its thermodynamic stability and well-defined semiconducting nature. Unlike more volatile or metastable phases that might appear in this chemical space, this compound maintains a stable structural profile that makes it a primary candidate for studying the interplay between transition metal d-orbitals and nitrogen-based lattices.
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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