Ca2SiO4
dicalcium silicate · belite, larnite
Dicalcium silicate is a major mineral component found in Portland cement clinker. It plays a critical role in the hydration process that allows concrete to gain strength and durability over time.
CaOSi
Overview
Key Properties
Cross-validated computational properties for dicalcium silicate, aggregated across 4 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.
3.26–4.73 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
58
4 databases, 11 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.20 | 0.0000 | -7.652 | 2.96 |
| P21/c (No. 14) | monoclinic | 4.73 | 0.0082 | -7.644 | 2.94 |
| P21/c (No. 14) | monoclinic | 4.61 | 0.0154 | -7.637 | 2.90 |
| P21/c (No. 14) | monoclinic | 4.68 | 0.0352 | -7.617 | 3.22 |
| Pna21 (No. 33) | orthorhombic | 4.62 | 0.0374 | -7.615 | 3.19 |
| Pnma (No. 62) | orthorhombic | 4.37 | 0.0429 | -7.609 | 3.05 |
| P21/c (No. 14) | monoclinic | 4.41 | 0.0581 | -7.594 | 3.07 |
| C2 (No. 5) | monoclinic | 4.17 | 0.0980 | -7.554 | 3.03 |
| C2/c (No. 15) | monoclinic | 3.74 | 0.1052 | -7.547 | 3.05 |
| P21/c (No. 14) | monoclinic | 4.37 | 0.1211 | -7.531 | 3.16 |
| P-3m1 (No. 164) | trigonal | 4.17 | 0.1401 | -7.512 | 3.07 |
| Cc (No. 9) | monoclinic | 4.05 | 0.1746 | -7.478 | 2.96 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2SiO4.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where dicalcium silicate is used.
construction materialscement productionconcrete manufacturing
Reference
Frequently Asked Questions
Common questions about dicalcium silicate, answered from cross-validated data.
What is Ca2SiO4?
Dicalcium silicate is a major mineral component found in Portland cement clinker. It plays a critical role in the hydration process that allows concrete to gain strength and durability over time.
More questions
What is Ca2SiO4 used for?
dicalcium silicate (Ca2SiO4) is used in construction materials, cement production, and concrete manufacturing.
What is the band gap of Ca2SiO4?
dicalcium silicate (Ca2SiO4) has a DFT-computed band gap of 3.26–4.73 eV across 58 reported structures.
Is Ca2SiO4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.73 eV it is an insulator / wide-band-gap material.
Is Ca2SiO4 thermodynamically stable?
Yes — dicalcium silicate (Ca2SiO4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2SiO4?
The lowest-energy reported polymorph of dicalcium silicate (Ca2SiO4) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ca2SiO4?
The computed density of the ground-state structure of dicalcium silicate (Ca2SiO4) is 2.96 g/cm³.
How many polymorphs of Ca2SiO4 are known?
58 structures of Ca2SiO4 are reported across 4 databases, spanning 11 distinct space groups.
How is Ca2SiO4 synthesized?
Literature-reported routes for Ca2SiO4 include sol-gel (6 procedures documented).
What elements does Ca2SiO4 contain?
dicalcium silicate (Ca2SiO4) contains Ca, O, and Si (3 elements).
Where does the data for Ca2SiO4 come from?
Ca2SiO4 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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