Li3CrO4
Li3CrO4 is a stable, semiconducting lithium oxide compound that serves as a significant subject of study in materials science and solid-state chemistry.
About Li3CrO4
Li3CrO4 is a thermodynamically stable lithium oxide that functions as a semiconductor. As a member of the complex lithium-metal-oxide family, it is recognized for its structural diversity, with numerous reported configurations across major materials databases.
This compound represents an intriguing subject for researchers investigating ion-conducting materials. Its position on the convex hull suggests a robust chemical framework, making it a point of interest for those studying the fundamental electronic and structural behaviors of lithium-based oxides in energy-related applications.
Key Properties
Cross-validated computational properties for Li3CrO4, 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 Li3CrO4. 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 Li3CrO4, 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. |
|---|---|---|---|---|---|
| Pmn21 (No. 31) | orthorhombic | 1.12 | 0.0000 | -6.577 | 2.75 |
| I-42m (No. 121) | tetragonal | 0.00 | 0.0000 | -2.236 | — |
| — | — | 0.60 | 0.0333 | -2.064 | — |
| — | — | 1.04 | 0.0387 | -2.058 | — |
| P1 (No. 1) | triclinic | 1.02 | 0.0583 | -6.518 | 2.42 |
| Pc (No. 7) | monoclinic | 1.02 | 0.0690 | -6.508 | 3.26 |
| P2 (No. 3) | monoclinic | 0.00 | 0.0745 | -6.502 | 3.29 |
| C2/c (No. 15) | monoclinic | 0.62 | 0.0750 | -6.502 | 3.30 |
| P2/c (No. 13) | monoclinic | 0.58 | 0.0756 | -6.501 | 3.28 |
| Cmmm (No. 65) | orthorhombic | 0.23 | 0.0790 | -2.157 | — |
| — | — | 0.00 | 0.0800 | -2.017 | — |
| Cmmm (No. 65) | orthorhombic | 0.91 | 0.0841 | -6.493 | 3.31 |
Applications
Where Li3CrO4 is used.
Frequently Asked Questions
Common questions about Li3CrO4, answered from cross-validated data.
What is Li3CrO4?
Li3CrO4 is a stable, semiconducting lithium oxide compound that serves as a significant subject of study in materials science and solid-state chemistry.
What is Li3CrO4 used for?
What is the band gap of Li3CrO4?
Is Li3CrO4 a metal, semiconductor, or insulator?
Is Li3CrO4 thermodynamically stable?
What is the crystal structure of Li3CrO4?
What is the density of Li3CrO4?
How many polymorphs of Li3CrO4 are known?
What elements does Li3CrO4 contain?
Where does the data for Li3CrO4 come from?
How It Compares
Within the lithium oxides class.
Within the broad class of lithium oxides, Li3CrO4 occupies a distinct niche compared to well-known battery cathode materials like LiCoO2, LiMn2O4, and LiNiO2. While those siblings are primarily optimized for high-capacity electrochemical cycling, Li3CrO4 serves as a critical structural reference point for understanding the stability and electronic properties of ternary lithium oxides alongside compounds like Li2TiO3 and Li4SiO4.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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