Li4MoO5
Li4MoO5 is a stable, semiconducting lithium molybdenum oxide used primarily in fundamental materials research.
About Li4MoO5
Li4MoO5 is a thermodynamically stable lithium oxide that occupies a position on the convex hull, indicating robust structural integrity. As a semiconducting material, it represents a specialized member of the lithium oxide family, characterized by a well-documented structural profile across multiple databases.
This compound is of significant interest to materials scientists investigating lithium-rich environments. Its unique electronic nature and stability make it a subject of study for researchers aiming to understand the complex interplay between molybdenum and lithium within oxide frameworks.
Key Properties
Cross-validated computational properties for Li4MoO5, aggregated across 4 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 Li4MoO5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.85 | 0.0000 | -6.584 | 3.89 |
| I4 (No. 79) | tetragonal | 2.88 | 0.0215 | -6.563 | 3.86 |
| P-1 (No. 2) | triclinic | 0.00 | 1.4395 | -5.145 | 3.65 |
| P-1 (No. 2) | triclinic | 0.00 | 3.3364 | -3.248 | 3.65 |
| I4 (No. 79) | — | — | — | — | — |
| I4 (No. 79) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.65 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.95 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.77 |
| — | — | — | — | — | 2.76 |
| I4 (No. 79) | Tetragonal | — | — | — | 3.63 |
| I4 (No. 79) | Tetragonal | — | — | — | 3.94 |
Applications
Where Li4MoO5 is used.
Frequently Asked Questions
Common questions about Li4MoO5, answered from cross-validated data.
What is Li4MoO5?
Li4MoO5 is a stable, semiconducting lithium molybdenum oxide used primarily in fundamental materials research.
What is Li4MoO5 used for?
What is the band gap of Li4MoO5?
Is Li4MoO5 a metal, semiconductor, or insulator?
Is Li4MoO5 thermodynamically stable?
What is the crystal structure of Li4MoO5?
What is the density of Li4MoO5?
How many polymorphs of Li4MoO5 are known?
What elements does Li4MoO5 contain?
Where does the data for Li4MoO5 come from?
How It Compares
Within the lithium oxides class.
Within the diverse class of lithium oxides, Li4MoO5 serves as a distinct alternative to high-profile cathode materials like LiCoO2 or LiMn2O4. While those siblings are primarily utilized for their electrochemical activity in battery electrodes, Li4MoO5 is distinguished by its specific stoichiometry and stable semiconducting behavior, positioning it as a unique research candidate compared to the more common binary lithium oxides like Li2O.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze Li4MoO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →