CaMgSiO4
monticellite · calcium magnesium silicate
CaMgSiO4 is a stable, insulating calcium magnesium silicate mineral often found in contact metamorphic rocks.
About monticellite
CaMgSiO4 is a naturally occurring silicate mineral that exhibits a wide-gap insulating electronic character. As a thermodynamically stable phase, it maintains structural integrity under various conditions, making it a significant subject of study in mineralogy and materials science.
Its unique composition allows it to serve as a model system for understanding complex silicate frameworks. With multiple reported structural variations, this compound provides valuable insights into the stability and phase behavior of alkaline earth silicates in geochemical environments.
Key Properties
Cross-validated computational properties for monticellite, 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 CaMgSiO4. 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 CaMgSiO4, 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 | 4.94 | 0.0000 | -3.184 | — |
| Pnma (No. 62) | orthorhombic | 4.63 | 0.0000 | -7.483 | 2.96 |
| — | — | 4.99 | 0.0013 | -3.222 | — |
| Pnma (No. 62) | orthorhombic | 5.14 | 0.0394 | -3.145 | — |
| Pnma (No. 62) | orthorhombic | 4.70 | 0.0578 | -7.425 | 3.16 |
| — | — | 5.06 | 0.0589 | -3.165 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.18 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.02 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.03 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.11 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.06 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaMgSiO4.
Applications
Where monticellite is used.
Frequently Asked Questions
Common questions about monticellite, answered from cross-validated data.
What is CaMgSiO4?
CaMgSiO4 is a stable, insulating calcium magnesium silicate mineral often found in contact metamorphic rocks.
What is CaMgSiO4 used for?
What is the band gap of CaMgSiO4?
Is CaMgSiO4 a metal, semiconductor, or insulator?
Is CaMgSiO4 thermodynamically stable?
What is the crystal structure of CaMgSiO4?
How many polymorphs of CaMgSiO4 are known?
How is CaMgSiO4 synthesized?
What elements does CaMgSiO4 contain?
Where does the data for CaMgSiO4 come from?
How It Compares
As a prominent member of the silicate family, CaMgSiO4 represents a stable structural archetype within its class. It serves as a fundamental reference point for understanding the behavior of magnesium and calcium-based mineral systems in high-temperature geological processes.
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)
- 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)
- 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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