Al4Ca2O12Si2
Al4Ca2O12Si2 has a DFT band gap of 0.12–4.62 eV across 14 reported structures in 7 space groups; its lowest-energy polymorph is monoclinic (P2/c (No. 13)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Al4Ca2O12Si2, 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.
14
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al4Ca2O12Si2, 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 |
| — | — | — | — | — | 2.86 |
| No. 0 | unknown | — | — | — | 1.16 |
Reference
Frequently Asked Questions
Common questions about Al4Ca2O12Si2, answered from cross-validated data.
What is the band gap of Al4Ca2O12Si2?
Al4Ca2O12Si2 has a DFT-computed band gap of 0.12–4.62 eV across 14 reported structures.
More questions
Is Al4Ca2O12Si2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.62 eV it is an insulator / wide-band-gap material.
Is Al4Ca2O12Si2 thermodynamically stable?
Al4Ca2O12Si2 has a lowest energy above hull of 0.017 eV/atom (near hull (likely stable)).
What is the crystal structure of Al4Ca2O12Si2?
The lowest-energy reported polymorph of Al4Ca2O12Si2 is monoclinic symmetry, space group P2/c (No. 13).
What is the density of Al4Ca2O12Si2?
The computed density of the ground-state structure of Al4Ca2O12Si2 is 3.32 g/cm³.
How many polymorphs of Al4Ca2O12Si2 are known?
14 structures of Al4Ca2O12Si2 are reported across 3 databases, spanning 7 distinct space groups.
What elements does Al4Ca2O12Si2 contain?
Al4Ca2O12Si2 contains Al, Ca, O, and Si (4 elements).
Where does the data for Al4Ca2O12Si2 come from?
Al4Ca2O12Si2 data is cross-referenced from materials_project, omat24, cod.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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