Ba4Li2N8Re2
Ba4Li2N8Re2 is a thermodynamically stable, semiconducting quaternary nitride compound containing barium, lithium, and rhenium.
About Ba4Li2N8Re2
Ba4Li2N8Re2 is a complex quaternary nitride featuring barium, lithium, and rhenium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that has been identified across multiple structural databases.
This material exhibits semiconducting electronic character, making it an interesting candidate for specialized solid-state research. Its unique composition of heavy metal rhenium with alkaline earth and alkali metals suggests a distinct electronic environment suitable for further investigation in materials science.
Key Properties
Cross-validated computational properties for Ba4Li2N8Re2, 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 Ba4Li2N8Re2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.79 | 0.0000 | -7.407 | 6.10 |
| — | — | — | — | — | 5.93 |
| — | — | — | — | — | 5.91 |
| P21/m (No. 11) | — | — | — | — | — |
Applications
Where Ba4Li2N8Re2 is used.
Frequently Asked Questions
Common questions about Ba4Li2N8Re2, answered from cross-validated data.
What is Ba4Li2N8Re2?
Ba4Li2N8Re2 is a thermodynamically stable, semiconducting quaternary nitride compound containing barium, lithium, and rhenium.
What is Ba4Li2N8Re2 used for?
What is the band gap of Ba4Li2N8Re2?
Is Ba4Li2N8Re2 a metal, semiconductor, or insulator?
Is Ba4Li2N8Re2 thermodynamically stable?
What is the crystal structure of Ba4Li2N8Re2?
What is the density of Ba4Li2N8Re2?
How many polymorphs of Ba4Li2N8Re2 are known?
What elements does Ba4Li2N8Re2 contain?
Where does the data for Ba4Li2N8Re2 come from?
How It Compares
As a unique quaternary nitride, this compound serves as a foundational example of complex rhenium-based nitrogen chemistry. Without direct structural siblings in this specific class, it stands as a distinct entry point for exploring how the integration of rhenium into a lithium-barium-nitride framework influences semiconducting behavior.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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