Ca4Al6SO16
Ca4Al6SO16 has a DFT band gap of 4.52–5.00 eV across 3 reported structures in 2 space groups; its reference structure is cubic (I-43m (No. 217)). Cross-validated across 2 computational databases.
AlCaOS
At a glance
Key Properties
Cross-validated computational properties for Ca4Al6SO16, aggregated across 2 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.
4.52–5.00 eV
Range across DFT structures · ground state: insulator
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.
0.009 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.
Stable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 2 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca4Al6SO16. 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.
0.93 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.018 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: I-43m (No. 217))
Crystallography
Reported Structures
Lowest-energy structures reported for Ca4Al6SO16, 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. |
|---|---|---|---|---|---|
| Pcc2 (No. 27) | orthorhombic | 4.41 | 0.0000 | -7.511 | 2.52 |
| Pcc2 (No. 27) | orthorhombic | 4.46 | 0.0049 | -7.506 | 2.53 |
| I-4 (No. 82) | tetragonal | 4.50 | 0.0078 | -7.503 | 2.50 |
| — | — | 5.00 | 0.0086 | -3.122 | — |
| I-4 (No. 82) | tetragonal | 4.52 | 0.0179 | -3.093 | — |
| I-43m (No. 217) | cubic | 4.67 | 0.0286 | -7.482 | 2.62 |
| I-43m (No. 217) | cubic | 4.91 | 0.0406 | -3.070 | — |
| I-43m (No. 217) | cubic | 3.83 | 0.0521 | -7.459 | 2.47 |
| Pcc2 (No. 27) | orthorhombic | — | — | — | 2.60 |
| I23 (No. 197) | cubic | — | — | — | 2.61 |
| I-43m (No. 217) | cubic | — | — | — | 2.60 |
| I-43m (No. 217) | cubic | — | — | — | 2.61 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca4Al6SO16.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Ca4Al6SO16, answered from cross-validated data.
What is the band gap of Ca4Al6SO16?
Ca4Al6SO16 has a DFT-computed band gap of 4.52–5.00 eV across 3 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is Ca4Al6SO16 a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 5.00 eV (an insulator or wide-band-gap material).
Is Ca4Al6SO16 thermodynamically stable?
Ca4Al6SO16 has a lowest energy above hull of 0.009 eV/atom (stable).
What is the crystal structure of Ca4Al6SO16?
The reference structure of Ca4Al6SO16 is cubic symmetry, space group I-43m (No. 217).
What is the density of Ca4Al6SO16?
The computed density of the ground-state structure of Ca4Al6SO16 is 2.62 g/cm³.
How many polymorphs of Ca4Al6SO16 are known?
3 structures of Ca4Al6SO16 are reported across 2 databases, spanning 2 distinct space groups.
How is Ca4Al6SO16 synthesized?
Literature-reported routes for Ca4Al6SO16 include solid state.
What elements does Ca4Al6SO16 contain?
Ca4Al6SO16 contains Al, Ca, O, and S (4 elements).
Where does the data for Ca4Al6SO16 come from?
Ca4Al6SO16 data is cross-referenced from materials_project, oqmd, jarvis, cod.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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