H2SO4
sulfuric acid · oil of vitriol, battery acid
Sulfuric acid is a powerful, stable mineral acid that serves as a critical building block for a vast array of industrial and chemical processes.
About sulfuric acid
Sulfuric acid is a highly significant inorganic compound known for its role as a fundamental industrial chemical. It exists as a thermodynamically stable phase, characterized by its insulating electronic nature and wide band gap, which underscores its distinct chemical reactivity and utility in various proton-transfer processes.
This compound is ubiquitous in global manufacturing, serving as a cornerstone for the production of fertilizers, chemical intermediates, and electrolytes. Its structural versatility is evidenced by the extensive number of reported configurations, making it a well-documented subject in materials science and chemical engineering.
Key Properties
Cross-validated computational properties for sulfuric acid, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of H2SO4. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for H2SO4, 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. |
|---|---|---|---|---|---|
| — | — | 6.66 | 0.0000 | -1.399 | — |
| C2/c (No. 15) | monoclinic | 6.55 | 0.0000 | -1.118 | — |
| C2/c (No. 15) | monoclinic | 6.11 | 0.0000 | -5.926 | 2.18 |
| P21/c (No. 14) | monoclinic | 6.04 | 0.0011 | -5.925 | 2.26 |
| — | — | 6.60 | 0.0017 | -1.397 | — |
| Fdd2 (No. 43) | orthorhombic | 6.48 | 0.0033 | -1.115 | — |
| C2 (No. 5) | monoclinic | 6.14 | 0.0035 | -5.923 | 2.14 |
| — | — | 6.42 | 0.0113 | -1.388 | — |
| Cc (No. 9) | monoclinic | 6.16 | 0.0152 | -1.103 | — |
| Cc (No. 9) | monoclinic | 6.16 | 0.0154 | -1.103 | — |
| Cc (No. 9) | monoclinic | 5.58 | 0.0338 | -5.892 | 1.94 |
| Cc (No. 9) | monoclinic | 5.55 | 0.0599 | -5.866 | 1.99 |
Applications
Where sulfuric acid is used.
Patent Landscape
1 patent reference H2SO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9343408 | Method to etch Cu/Ta/TaN selectively using dilute aqueous HF/H2SO4 solution | — | — |
Frequently Asked Questions
Common questions about sulfuric acid, answered from cross-validated data.
What is H2SO4?
Sulfuric acid is a powerful, stable mineral acid that serves as a critical building block for a vast array of industrial and chemical processes.
What is H2SO4 used for?
What is the band gap of H2SO4?
Is H2SO4 a metal, semiconductor, or insulator?
Is H2SO4 thermodynamically stable?
What is the crystal structure of H2SO4?
How many polymorphs of H2SO4 are known?
What elements does H2SO4 contain?
Where does the data for H2SO4 come from?
How It Compares
As a foundational chemical reagent, sulfuric acid occupies a unique position in inorganic chemistry. Unlike many specialized materials that serve niche electronic functions, this compound is distinguished by its massive industrial scale and its role as a primary acidifying agent in diverse chemical systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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