LiCrPO4
LiCrPO4 is a lithium-containing transition-metal phosphate that functions as a wide-gap insulator with potential utility in advanced materials research.
About LiCrPO4
LiCrPO4 is a transition-metal phosphate characterized by its wide-gap insulating electronic structure. As a material that resides near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and structural investigation. Its chemical composition, featuring lithium and chromium, positions it as a subject of interest in solid-state chemistry research.
The compound is part of a diverse family of phosphate-based materials that are frequently explored for their electrochemical potential. With a significant number of reported structures across major databases, it remains a notable subject for researchers aiming to understand the structural evolution and stability of lithium-bearing transition-metal frameworks.
Key Properties
Cross-validated computational properties for LiCrPO4, aggregated across 2 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 LiCrPO4. 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 LiCrPO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.94 | 0.0000 | -2.126 | — |
| P1 (No. 1) | triclinic | 0.71 | 0.0000 | -2.142 | — |
| P1 (No. 1) | triclinic | 0.67 | 0.0000 | -2.123 | — |
| P212121 (No. 19) | orthorhombic | 0.29 | 0.0000 | -2.167 | — |
| C2/m (No. 12) | monoclinic | 0.23 | 0.0000 | -2.160 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -2.101 | — |
| Pnma (No. 62) | orthorhombic | 2.25 | 0.0050 | -7.819 | 3.29 |
| P21 (No. 4) | monoclinic | 2.49 | 0.0055 | -7.819 | 3.25 |
| Cmcm (No. 63) | orthorhombic | 2.44 | 0.0173 | -7.807 | 3.39 |
| Pnma (No. 62) | orthorhombic | 2.49 | 0.0222 | -7.802 | 3.36 |
| P21/c (No. 14) | monoclinic | 2.63 | 0.0234 | -7.801 | 2.86 |
| Fdd2 (No. 43) | orthorhombic | 3.09 | 0.0258 | -7.798 | 3.34 |
Applications
Where LiCrPO4 is used.
Frequently Asked Questions
Common questions about LiCrPO4, answered from cross-validated data.
What is LiCrPO4?
LiCrPO4 is a lithium-containing transition-metal phosphate that functions as a wide-gap insulator with potential utility in advanced materials research.
What is LiCrPO4 used for?
What is the band gap of LiCrPO4?
Is LiCrPO4 a metal, semiconductor, or insulator?
Is LiCrPO4 thermodynamically stable?
What is the crystal structure of LiCrPO4?
What is the density of LiCrPO4?
How many polymorphs of LiCrPO4 are known?
What elements does LiCrPO4 contain?
Where does the data for LiCrPO4 come from?
How It Compares
Within the transition-metal phosphates class.
Within the transition-metal phosphate class, LiCrPO4 serves as a structural analog to well-known battery materials like LiFePO4 and LiCoPO4. While LiFePO4 is widely utilized for its robust performance in energy storage, LiCrPO4 offers a distinct electronic profile due to the chromium center, providing a unique point of comparison for studying how different transition metals influence the stability and insulating nature of the olivine-type phosphate framework.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- 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)
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