LiHSeO3
lithium hydrogen selenite · lithium biselenite
Lithium hydrogen selenite is a stable, wide-gap insulating material composed of lithium, hydrogen, selenium, and oxygen.
About lithium hydrogen selenite
Lithium hydrogen selenite is a thermodynamically stable crystalline compound characterized by its insulating electronic nature. As a member of the selenite family, it exhibits a robust structural framework that maintains stability under standard conditions. Its wide-gap electronic profile makes it an interesting candidate for research into dielectric and optical materials.
The compound is recognized for its structural diversity, with multiple reported configurations documented across various databases. This structural flexibility, combined with its inherent stability, positions it as a significant subject for studies focused on hydrogen-bonded inorganic solids and their fundamental physical properties.
Key Properties
Cross-validated computational properties for lithium hydrogen selenite, 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 LiHSeO3. 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 LiHSeO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.57 | 0.0000 | -1.460 | — |
| P212121 (No. 19) | orthorhombic | 4.34 | 0.0000 | -1.310 | — |
| P212121 (No. 19) | orthorhombic | 4.30 | 0.0000 | -5.544 | 2.84 |
| — | — | 4.22 | 0.0958 | -1.364 | — |
| P212121 (No. 19) | orthorhombic | — | — | — | 2.89 |
| P212121 (No. 19) | orthorhombic | — | — | — | 2.84 |
| P212121 (No. 19) | orthorhombic | — | — | — | 2.99 |
Applications
Where lithium hydrogen selenite is used.
Frequently Asked Questions
Common questions about lithium hydrogen selenite, answered from cross-validated data.
What is LiHSeO3?
Lithium hydrogen selenite is a stable, wide-gap insulating material composed of lithium, hydrogen, selenium, and oxygen.
What is LiHSeO3 used for?
What is the band gap of LiHSeO3?
Is LiHSeO3 a metal, semiconductor, or insulator?
Is LiHSeO3 thermodynamically stable?
What is the crystal structure of LiHSeO3?
How many polymorphs of LiHSeO3 are known?
What elements does LiHSeO3 contain?
Where does the data for LiHSeO3 come from?
How It Compares
As a distinct inorganic selenite, this compound represents a stable, insulating member of its chemical class. It serves as a foundational example of how lithium and hydrogen cations can modify the anionic selenite framework to produce thermodynamically favored crystalline structures.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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