Ca3SiO
Ca3SiO is a thermodynamically stable semiconducting compound composed of calcium, silicon, and oxygen.
About Ca3SiO
Ca3SiO is a thermodynamically stable inorganic compound that sits directly on the convex hull, indicating a highly favorable energetic state. As a semiconducting material, it offers unique electronic properties that distinguish it from typical insulating silicate ceramics.
With a significant number of reported structures across various databases, this compound is a well-documented subject of interest for researchers studying complex calcium-based systems. Its structural diversity suggests a versatile framework capable of accommodating different atomic arrangements.
Key Properties
Cross-validated computational properties for Ca3SiO, 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 Ca3SiO. 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 Ca3SiO, 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 | 0.16 | 0.0000 | -1.673 | — |
| Imma (No. 74) | orthorhombic | 0.06 | 0.0000 | -4.891 | 2.62 |
| Pnma (No. 62) | orthorhombic | 0.30 | 0.0003 | -4.891 | 2.61 |
| Imma (No. 74) | orthorhombic | 0.12 | 0.0003 | -1.673 | — |
| — | — | 0.20 | 0.0006 | -1.577 | — |
| Pnma (No. 62) | orthorhombic | 0.19 | 0.0007 | -4.890 | 2.61 |
| — | — | 0.00 | 0.0033 | -1.575 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.58 |
| Imma (No. 74) | orthorhombic | — | — | — | 2.60 |
| Pm-3m (No. 221) | cubic | — | — | — | 2.56 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.61 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.62 |
Frequently Asked Questions
Common questions about Ca3SiO, answered from cross-validated data.
What is Ca3SiO?
Ca3SiO is a thermodynamically stable semiconducting compound composed of calcium, silicon, and oxygen.
What is the band gap of Ca3SiO?
Is Ca3SiO a metal, semiconductor, or insulator?
Is Ca3SiO thermodynamically stable?
What is the crystal structure of Ca3SiO?
How many polymorphs of Ca3SiO are known?
What elements does Ca3SiO contain?
Where does the data for Ca3SiO come from?
How It Compares
As a unique inorganic compound, Ca3SiO serves as a distinct representative of calcium-silicon-oxygen chemistry, providing a stable semiconducting alternative to more common, highly insulating calcium silicates used in traditional building materials.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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