Li4Mg4P4
Li4Mg4P4 is a thermodynamically stable, semiconducting ternary phosphide compound.
About Li4Mg4P4
Li4Mg4P4 is a ternary phosphide that sits firmly on the thermodynamic convex hull, indicating high stability. As a semiconducting material, it offers interesting electronic properties that make it a subject of interest for researchers investigating new functional solids.
With multiple reported structures across major databases, this compound represents a well-documented phase in the lithium-magnesium-phosphorus system. Its stability and electronic character suggest it could serve as a foundational building block for future semiconductor applications.
Key Properties
Cross-validated computational properties for Li4Mg4P4, 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 Li4Mg4P4, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.71 | 0.0000 | -3.736 | 1.94 |
| F-43m (No. 216) | cubic | 1.94 | 0.3401 | -3.396 | 1.89 |
| F-43m (No. 216) | cubic | 0.00 | 0.3505 | -3.386 | 2.15 |
| — | — | — | — | — | 1.55 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where Li4Mg4P4 is used.
Frequently Asked Questions
Common questions about Li4Mg4P4, answered from cross-validated data.
What is Li4Mg4P4?
Li4Mg4P4 is a thermodynamically stable, semiconducting ternary phosphide compound.
What is Li4Mg4P4 used for?
What is the band gap of Li4Mg4P4?
Is Li4Mg4P4 a metal, semiconductor, or insulator?
Is Li4Mg4P4 thermodynamically stable?
What is the crystal structure of Li4Mg4P4?
What is the density of Li4Mg4P4?
How many polymorphs of Li4Mg4P4 are known?
What elements does Li4Mg4P4 contain?
Where does the data for Li4Mg4P4 come from?
How It Compares
As a stable ternary phosphide, Li4Mg4P4 occupies a distinct position in the landscape of lithium-magnesium-based semiconductors. While it lacks direct structural siblings in this specific dataset, its presence on the convex hull distinguishes it as a robust phase compared to more metastable or transient compositions within the broader class of ternary pnictides.
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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