Ca4O20Si4Ti4
Ca4O20Si4Ti4 has a DFT band gap of 1.47–2.99 eV across 34 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/c (No. 14)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ca4O20Si4Ti4, 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.
1.47–2.99 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.
0.000 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4O20Si4Ti4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.99 | 0.0000 | -8.484 | 3.42 |
| C2/c (No. 15) | monoclinic | 2.94 | 0.0001 | -8.484 | 3.52 |
| P21/c (No. 14) | monoclinic | 1.47 | 1.0606 | -7.424 | 2.44 |
| P21/c (No. 14) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.88 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.88 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.90 |
| No. 0 | unknown | — | — | — | 0.90 |
| No. 0 | unknown | — | — | — | 0.90 |
| No. 0 | unknown | — | — | — | 0.90 |
Reference
Frequently Asked Questions
Common questions about Ca4O20Si4Ti4, answered from cross-validated data.
What is the band gap of Ca4O20Si4Ti4?
Ca4O20Si4Ti4 has a DFT-computed band gap of 1.47–2.99 eV across 34 reported structures.
More questions
Is Ca4O20Si4Ti4 a metal, semiconductor, or insulator?
With a band gap up to 2.99 eV it is a semiconductor.
Is Ca4O20Si4Ti4 thermodynamically stable?
Yes — Ca4O20Si4Ti4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca4O20Si4Ti4?
The lowest-energy reported polymorph of Ca4O20Si4Ti4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Ca4O20Si4Ti4?
The computed density of the ground-state structure of Ca4O20Si4Ti4 is 3.42 g/cm³.
How many polymorphs of Ca4O20Si4Ti4 are known?
34 structures of Ca4O20Si4Ti4 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ca4O20Si4Ti4 contain?
Ca4O20Si4Ti4 contains Ca, O, Si, and Ti (4 elements).
Where does the data for Ca4O20Si4Ti4 come from?
Ca4O20Si4Ti4 data is cross-referenced from materials_project, aflow, cod.
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Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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