Ca2SiO4
larnite · dicalcium silicate, belite
Ca2SiO4 is a stable, insulating calcium silicate compound that serves as a vital structural component in modern cement and concrete production.
About larnite
Ca2SiO4 is a thermodynamically stable inorganic compound that exists as a wide-gap insulator. Its structural versatility is evidenced by the dozens of distinct crystal arrangements reported across scientific databases, reflecting its complex polymorphic nature under varying conditions. This compound serves as a fundamental building block in materials science, particularly within the study of silicate-based systems and high-temperature mineralogy. Its inherent stability makes it a critical subject for understanding phase transitions and chemical durability in solid-state materials. As a primary constituent of cement clinker, it is vital for the development of durable infrastructure and sustainable construction materials. Its insulating electronic character and robust structural framework allow it to maintain integrity in demanding industrial environments.
Key Properties
Cross-validated computational properties for larnite, 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 Ca2SiO4. 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 Ca2SiO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 5.17 | 0.0000 | -3.284 | — |
| — | — | 4.54 | 0.0000 | -3.334 | — |
| Pnma (No. 62) | orthorhombic | 4.20 | 0.0000 | -7.652 | 2.96 |
| Cmcm (No. 63) | orthorhombic | 4.31 | 0.0077 | -3.276 | — |
| P21/c (No. 14) | monoclinic | 4.73 | 0.0082 | -7.644 | 2.94 |
| P21/c (No. 14) | monoclinic | 4.45 | 0.0154 | -7.637 | 2.90 |
| — | — | 4.73 | 0.0170 | -3.317 | — |
| Cmcm (No. 63) | orthorhombic | 4.51 | 0.0189 | -3.265 | — |
| — | — | 4.56 | 0.0301 | -3.304 | — |
| P21/c (No. 14) | monoclinic | 4.68 | 0.0352 | -7.617 | 3.22 |
| — | — | 5.16 | 0.0358 | -3.298 | — |
| Pna21 (No. 33) | orthorhombic | 4.43 | 0.0374 | -7.615 | 3.19 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2SiO4.
Applications
Where larnite is used.
Frequently Asked Questions
Common questions about larnite, answered from cross-validated data.
What is Ca2SiO4?
Ca2SiO4 is a stable, insulating calcium silicate compound that serves as a vital structural component in modern cement and concrete production.
What is Ca2SiO4 used for?
What is the band gap of Ca2SiO4?
Is Ca2SiO4 a metal, semiconductor, or insulator?
Is Ca2SiO4 thermodynamically stable?
What is the crystal structure of Ca2SiO4?
How many polymorphs of Ca2SiO4 are known?
How is Ca2SiO4 synthesized?
What elements does Ca2SiO4 contain?
Where does the data for Ca2SiO4 come from?
How It Compares
As a foundational silicate, Ca2SiO4 occupies a central role in the study of calcium-rich mineral phases, serving as a benchmark for stability and structural complexity within its chemical family.
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)
- 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)
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