CaSO4
calcium sulfate · anhydrite, gypsum
Calcium sulfate is a common inorganic compound that exists in various hydrated forms. It is widely utilized in construction materials and as a setting agent in industrial processes.
CaOS
Overview
Key Properties
Cross-validated computational properties for calcium sulfate, aggregated across 4 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.
5.68–5.97 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
20
4 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaSO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 5.95 | 0.0000 | -6.991 | 2.98 |
| P6222 (No. 180) | hexagonal | 5.68 | 0.0120 | -6.979 | 2.57 |
| P6422 (No. 181) | hexagonal | 5.69 | 0.0127 | -6.979 | 2.56 |
| P21/c (No. 14) | monoclinic | 5.97 | 0.0135 | -6.978 | 3.19 |
| Pnma (No. 62) | orthorhombic | 5.96 | 0.0563 | -6.935 | 3.08 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.10 |
| P21/c (No. 14) | — | — | — | — | — |
| P6222 (No. 180) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P6422 (No. 181) | Hexagonal | — | — | — | 2.51 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.08 |
| No. 0 | unknown | — | — | — | 0.89 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting CaSO4.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where calcium sulfate is used.
drywall manufacturingplaster productionsoil conditioningfood additivecement production
Reference
Frequently Asked Questions
Common questions about calcium sulfate, answered from cross-validated data.
What is CaSO4?
Calcium sulfate is a common inorganic compound that exists in various hydrated forms. It is widely utilized in construction materials and as a setting agent in industrial processes.
More questions
What is CaSO4 used for?
calcium sulfate (CaSO4) is used in drywall manufacturing, plaster production, soil conditioning, food additive, and cement production.
What is the band gap of CaSO4?
calcium sulfate (CaSO4) has a DFT-computed band gap of 5.68–5.97 eV across 20 reported structures.
Is CaSO4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.97 eV it is an insulator / wide-band-gap material.
Is CaSO4 thermodynamically stable?
Yes — calcium sulfate (CaSO4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaSO4?
The lowest-energy reported polymorph of calcium sulfate (CaSO4) is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of CaSO4?
The computed density of the ground-state structure of calcium sulfate (CaSO4) is 2.98 g/cm³.
How many polymorphs of CaSO4 are known?
20 structures of CaSO4 are reported across 4 databases, spanning 7 distinct space groups.
How is CaSO4 synthesized?
Literature-reported routes for CaSO4 include sol-gel (3 procedures documented).
What elements does CaSO4 contain?
calcium sulfate (CaSO4) contains Ca, O, and S (3 elements).
Where does the data for CaSO4 come from?
CaSO4 data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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