Al2CaO6Si
Al2CaO6Si has a DFT band gap of 0.12–4.62 eV across 13 reported structures in 7 space groups; its lowest-energy polymorph is monoclinic (P2/c (No. 13)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Al2CaO6Si, 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.
0.12–4.62 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.
0.017 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 7 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Al2CaO6Si. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Al2CaO6Si, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 4.61 | 0.0168 | -7.889 | 3.32 |
| C2 (No. 5) | monoclinic | 4.54 | 0.0168 | -7.889 | 3.33 |
| P1 (No. 1) | triclinic | 4.62 | 0.0169 | -7.889 | 3.33 |
| P1 (No. 1) | triclinic | 4.48 | 0.0335 | -7.873 | 3.32 |
| P1 (No. 1) | triclinic | 4.55 | 0.0337 | -7.872 | 3.32 |
| P21/c (No. 14) | monoclinic | 4.29 | 0.0492 | -7.857 | 3.31 |
| Cc (No. 9) | monoclinic | 4.60 | 0.0509 | -7.855 | 3.33 |
| P21 (No. 4) | monoclinic | 0.63 | 0.3022 | -7.008 | 2.41 |
| P21/c (No. 14) | monoclinic | 0.30 | 0.3178 | -6.992 | 2.41 |
| P21 (No. 4) | monoclinic | 0.12 | 0.4078 | -6.902 | 2.37 |
| No. 0 | unknown | — | — | — | 1.16 |
| No. 0 | unknown | — | — | — | 1.18 |
Reference
Frequently Asked Questions
Common questions about Al2CaO6Si, answered from cross-validated data.
What is the band gap of Al2CaO6Si?
Al2CaO6Si has a DFT-computed band gap of 0.12–4.62 eV across 13 reported structures.
More questions
Is Al2CaO6Si a metal, semiconductor, or insulator?
With a wide band gap up to 4.62 eV it is an insulator / wide-band-gap material.
Is Al2CaO6Si thermodynamically stable?
Al2CaO6Si has a lowest energy above hull of 0.017 eV/atom (near hull (likely stable)).
What is the crystal structure of Al2CaO6Si?
The lowest-energy reported polymorph of Al2CaO6Si is monoclinic symmetry, space group P2/c (No. 13).
What is the density of Al2CaO6Si?
The computed density of the ground-state structure of Al2CaO6Si is 3.32 g/cm³.
How many polymorphs of Al2CaO6Si are known?
13 structures of Al2CaO6Si are reported across 3 databases, spanning 7 distinct space groups.
What elements does Al2CaO6Si contain?
Al2CaO6Si contains Al, Ca, O, and Si (4 elements).
Where does the data for Al2CaO6Si come from?
Al2CaO6Si data is cross-referenced from materials_project, cod, nomad.
Explore
Related Compounds
Other Aluminosilicates and Zeolite Frameworks in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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