Cr2SiO4
Cr2SiO4 is a semiconducting chromium silicate compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About Cr2SiO4
Cr2SiO4 is a semiconducting ternary oxide composed of chromium, silicon, and oxygen. As a near-hull material, it occupies a favorable energetic position that suggests it is likely synthesizable under controlled experimental conditions, making it a subject of interest for structural characterization.
Its electronic character as a semiconductor positions this compound as a candidate for specialized electronic or optoelectronic applications. With multiple structural variations documented across databases, it remains a compelling target for researchers investigating the complex phase space of chromium-based silicates.
Key Properties
Cross-validated computational properties for Cr2SiO4, 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 Cr2SiO4. 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 Cr2SiO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.03 | 0.0000 | -2.564 | — |
| Fddd (No. 70) | orthorhombic | 2.01 | 0.0224 | -8.868 | 4.16 |
| — | — | 0.00 | 0.2327 | -2.332 | — |
| Fddd (No. 70) | orthorhombic | 0.49 | 0.2388 | -2.007 | — |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.53 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.26 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.27 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.40 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.59 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.16 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.27 |
| Fddd (No. 70) | orthorhombic | — | — | — | 4.47 |
Applications
Where Cr2SiO4 is used.
Frequently Asked Questions
Common questions about Cr2SiO4, answered from cross-validated data.
What is Cr2SiO4?
Cr2SiO4 is a semiconducting chromium silicate compound that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Cr2SiO4 used for?
What is the band gap of Cr2SiO4?
Is Cr2SiO4 a metal, semiconductor, or insulator?
Is Cr2SiO4 thermodynamically stable?
What is the crystal structure of Cr2SiO4?
What is the density of Cr2SiO4?
How many polymorphs of Cr2SiO4 are known?
What elements does Cr2SiO4 contain?
Where does the data for Cr2SiO4 come from?
How It Compares
As a member of the chromium silicate family, Cr2SiO4 represents a distinct phase that bridges the gap between simple binary oxides and more complex mineral structures. Its stability profile suggests it could serve as a foundational building block for exploring new functional materials within this chemical class.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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