Ca3SiO5
Tricalcium silicate · Alite
Tricalcium silicate is a primary mineral constituent of Portland cement. It is responsible for the rapid setting and early strength development of concrete structures.
CaOSi
Overview
Key Properties
Cross-validated computational properties for Tricalcium 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.
2.91–3.99 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.
0.020 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
26
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca3SiO5, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.99 | 0.0201 | -7.439 | 3.06 |
| P63mc (No. 186) | hexagonal | 2.91 | 0.0288 | -7.430 | 3.00 |
| R3m (No. 160) | trigonal | 3.28 | 0.0499 | -7.409 | 3.00 |
| R3m (No. 160) | trigonal | 3.27 | 0.0613 | -7.398 | 2.96 |
| R3m (No. 160) | trigonal | 3.70 | 0.0617 | -7.397 | 3.04 |
| Cm (No. 8) | monoclinic | 3.86 | 0.0636 | -7.395 | 3.11 |
| Cc (No. 9) | monoclinic | 0.00 | 0.4220 | -6.773 | 2.95 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.05 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.00 |
| R3m (No. 160) | Trigonal | — | — | — | 3.09 |
| R3m (No. 160) | Trigonal | — | — | — | 3.16 |
Uses
Applications
Where Tricalcium silicate is used.
Construction materialsCement manufacturingConcrete production
Reference
Frequently Asked Questions
Common questions about Tricalcium silicate, answered from cross-validated data.
What is Ca3SiO5?
Tricalcium silicate is a primary mineral constituent of Portland cement. It is responsible for the rapid setting and early strength development of concrete structures.
More questions
What is Ca3SiO5 used for?
Tricalcium silicate (Ca3SiO5) is used in construction materials, cement manufacturing, and concrete production.
What is the band gap of Ca3SiO5?
Tricalcium silicate (Ca3SiO5) has a DFT-computed band gap of 2.91–3.99 eV across 26 reported structures.
Is Ca3SiO5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.99 eV it is an insulator / wide-band-gap material.
Is Ca3SiO5 thermodynamically stable?
Tricalcium silicate (Ca3SiO5) has a lowest energy above hull of 0.020 eV/atom (near hull (likely stable)).
What is the crystal structure of Ca3SiO5?
The lowest-energy reported polymorph of Tricalcium silicate (Ca3SiO5) is triclinic symmetry, space group P-1 (No. 2).
What is the density of Ca3SiO5?
The computed density of the ground-state structure of Tricalcium silicate (Ca3SiO5) is 3.06 g/cm³.
How many polymorphs of Ca3SiO5 are known?
26 structures of Ca3SiO5 are reported across 4 databases, spanning 6 distinct space groups.
What elements does Ca3SiO5 contain?
Tricalcium silicate (Ca3SiO5) contains Ca, O, and Si (3 elements).
Where does the data for Ca3SiO5 come from?
Ca3SiO5 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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