LiCrSiO4
LiCrSiO4 is an insulating lithium chromium silicate compound that is theoretically stable enough to be synthesized for material science research.
About LiCrSiO4
LiCrSiO4 is a complex silicate material characterized by its wide-gap insulating electronic structure. Its composition, incorporating chromium and lithium, places it in a unique position for exploring structural variations in oxide frameworks.
Because it resides near the thermodynamic hull, the compound is considered a promising target for experimental synthesis. Its structural diversity, evidenced by numerous reported configurations, highlights its potential utility in specialized inorganic material applications.
Key Properties
Cross-validated computational properties for LiCrSiO4, 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 LiCrSiO4. 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 LiCrSiO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.55 | 0.0178 | -8.020 | 3.57 |
| Pnma (No. 62) | orthorhombic | 1.23 | 0.0245 | -2.513 | — |
| P4322 (No. 95) | tetragonal | 1.07 | 0.0254 | -2.512 | — |
| P4322 (No. 95) | tetragonal | 2.71 | 0.0443 | -7.994 | 3.84 |
| Imma (No. 74) | orthorhombic | 1.37 | 0.0475 | -2.490 | — |
| Imma (No. 74) | orthorhombic | 3.11 | 0.0542 | -7.984 | 3.73 |
| Imma (No. 74) | orthorhombic | 2.02 | 0.0593 | -7.979 | 3.86 |
| Pnma (No. 62) | orthorhombic | 2.90 | 0.0606 | -7.978 | 3.35 |
| Pnma (No. 62) | orthorhombic | 1.78 | 0.0760 | -2.462 | — |
| P21/c (No. 14) | monoclinic | 2.57 | 0.0917 | -7.946 | 3.31 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.70 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.61 |
Applications
Where LiCrSiO4 is used.
Frequently Asked Questions
Common questions about LiCrSiO4, answered from cross-validated data.
What is LiCrSiO4?
LiCrSiO4 is an insulating lithium chromium silicate compound that is theoretically stable enough to be synthesized for material science research.
What is LiCrSiO4 used for?
What is the band gap of LiCrSiO4?
Is LiCrSiO4 a metal, semiconductor, or insulator?
Is LiCrSiO4 thermodynamically stable?
What is the crystal structure of LiCrSiO4?
What is the density of LiCrSiO4?
How many polymorphs of LiCrSiO4 are known?
What elements does LiCrSiO4 contain?
Where does the data for LiCrSiO4 come from?
How It Compares
As a distinct silicate, LiCrSiO4 serves as a foundational example of how transition metals like chromium can be integrated into lithium-based oxide lattices to maintain structural stability while tuning electronic properties.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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