Li2H2SeO5
Li2H2SeO5 is a stable, wide-gap insulating compound composed of lithium, hydrogen, selenium, and oxygen.
About Li2H2SeO5
Li2H2SeO5 is a complex hydrogen-containing lithium selenate that functions as a wide-gap insulating material. Its unique atomic arrangement and electronic properties position it as an intriguing candidate for specialized solid-state applications where dielectric or insulating behavior is required.
As a near-hull compound, it is considered thermodynamically stable enough to be a viable target for experimental synthesis. The material is characterized by a significant degree of structural variety, supported by multiple reported configurations that highlight its flexible coordination environment.
Key Properties
Cross-validated computational properties for Li2H2SeO5, 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 Li2H2SeO5. 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 Li2H2SeO5, 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. |
|---|---|---|---|---|---|
| — | — | 4.46 | 0.0000 | -1.530 | — |
| P21 (No. 4) | monoclinic | 4.19 | 0.0023 | -1.374 | — |
| P21 (No. 4) | monoclinic | 4.00 | 0.0093 | -5.555 | 2.44 |
| P21 (No. 4) | monoclinic | 4.01 | 0.0173 | -5.547 | 2.43 |
| P21 (No. 4) | monoclinic | 4.05 | 0.0203 | -1.356 | — |
| P21 (No. 4) | monoclinic | 3.93 | 0.0206 | -5.543 | 2.38 |
| — | — | 4.09 | 0.0460 | -1.484 | — |
| P21 (No. 4) | monoclinic | — | — | — | 2.57 |
| P21 (No. 4) | monoclinic | — | — | — | 2.57 |
| P21 (No. 4) | monoclinic | — | — | — | 2.48 |
| P21 (No. 4) | monoclinic | — | — | — | 2.49 |
| P21 (No. 4) | monoclinic | — | — | — | 2.43 |
Applications
Where Li2H2SeO5 is used.
Frequently Asked Questions
Common questions about Li2H2SeO5, answered from cross-validated data.
What is Li2H2SeO5?
Li2H2SeO5 is a stable, wide-gap insulating compound composed of lithium, hydrogen, selenium, and oxygen.
What is Li2H2SeO5 used for?
What is the band gap of Li2H2SeO5?
Is Li2H2SeO5 a metal, semiconductor, or insulator?
Is Li2H2SeO5 thermodynamically stable?
What is the crystal structure of Li2H2SeO5?
How many polymorphs of Li2H2SeO5 are known?
What elements does Li2H2SeO5 contain?
Where does the data for Li2H2SeO5 come from?
How It Compares
As a specialized inorganic compound, Li2H2SeO5 represents a distinct structural niche within the broader family of lithium-based oxyanion materials. While it lacks direct structural siblings in this context, its status as a near-hull phase suggests it occupies a favorable energy landscape compared to more metastable complex oxides, making it a noteworthy subject for further exploration in materials discovery.
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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