SO4
SO4 has a DFT band gap of Metallic / not reported across 36 reported structures in 15 space groups; its reference structure is cubic (F-43m (No. 216)). Cross-validated across 2 computational databases.
OS
At a glance
Key Properties
Cross-validated computational properties for SO4, 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.
Metallic / not reported
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.
0.269 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.
Unstable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
36
2 databases, 15 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of SO4. 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.
0.49 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.126 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: F-43m (No. 216))
Crystallography
Reported Structures
Lowest-energy structures reported for SO4, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.00 | 0.1423 | -5.908 | 1.78 |
| F-43m (No. 216) | cubic | 0.00 | 0.1621 | -5.888 | 1.47 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2612 | -5.789 | 2.09 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2686 | -0.572 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.2686 | -0.572 | — |
| F-43m (No. 216) | cubic | 0.00 | 0.3503 | -0.491 | — |
| P1 (No. 1) | triclinic | — | — | — | 3.14 |
| P1 (No. 1) | triclinic | — | — | — | 4.32 |
| P1 (No. 1) | triclinic | — | — | — | 3.15 |
| C2 (No. 5) | monoclinic | — | — | — | 3.35 |
| Pm (No. 6) | monoclinic | — | — | — | 4.60 |
| Pm (No. 6) | monoclinic | — | — | — | 3.82 |
Intellectual Property
Patent Landscape
23 patents reference SO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4314982 | Catalytic decomposition of H.sub.2 SO.sub.4 | — | — |
| 4519806 | Enhanced recovery of soda ash from aqueous sodium carbonate solutions containing Na.sub.2 SO.sub.4 - and NaCl | — | — |
| 4174253 | Dissolution of metals utilizing a H.sub.2 O.sub.2 -H.sub.2 SO.sub.4 solution catalyzed with hydroxy substitute | — | — |
| 4177119 | Process for recovery of waste H.sub.2 SO.sub.4 and HCl | — | — |
| 4543244 | Use of high silicon Cr Ni steel in H.sub.2 SO.sub.4 manufacture | — | — |
| 4395302 | Metal dissolution process using H.sub.2 O.sub.2 --H.sub.2 SO.sub.4 etchant | — | — |
| 4432954 | Production of gypsum hemihydrate with waste heat, aqueous H.sub.2 SO.sub.4 and sulfuric acid salts | — | — |
| 4233112 | Dissolution of metals utilizing an aqueous H.sub.2 SO.sub.4 -H.sub.2 O.sub.2 -polysulfide etchant | — | — |
| 4130455 | Dissolution of metals-utilizing H.sub.2 O.sub.2 -H.sub.2 SO.sub.4 -thiosulfate etchant | — | — |
| 4482436 | Use of H.sub.2 SO.sub.4 H.sub.3 PO.sub.4 to remove electrolytic deposits from silver cathode surfaces | — | — |
Reference
Frequently Asked Questions
Common questions about SO4, answered from cross-validated data.
What is the band gap of SO4?
The reported DFT structures of SO4 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is SO4 a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is SO4 thermodynamically stable?
SO4 has a lowest energy above hull of 0.269 eV/atom (unstable).
What is the crystal structure of SO4?
The reference structure of SO4 is cubic symmetry, space group F-43m (No. 216).
What is the density of SO4?
The computed density of the ground-state structure of SO4 is 1.47 g/cm³.
How many polymorphs of SO4 are known?
36 structures of SO4 are reported across 2 databases, spanning 15 distinct space groups.
What elements does SO4 contain?
SO4 contains O and S (2 elements).
Where does the data for SO4 come from?
SO4 data is cross-referenced from materials_project, jarvis, mpaloe.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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