LiH2IO
LiH2IO is a thermodynamically stable, insulating inorganic compound with a diverse range of reported structural configurations.
About LiH2IO
LiH2IO is a distinct inorganic compound characterized by its wide-band-gap insulating electronic profile. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, making it a robust candidate for fundamental studies in solid-state chemistry.
Given its structural diversity, with multiple reported configurations across major databases, this compound serves as an interesting subject for researchers investigating complex ionic arrangements. Its insulating nature suggests potential utility in specialized dielectric applications or as a precursor in chemical synthesis.
Key Properties
Cross-validated computational properties for LiH2IO, 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 LiH2IO. 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 LiH2IO, 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. |
|---|---|---|---|---|---|
| — | — | 3.89 | 0.0000 | -1.253 | — |
| Pmma (No. 51) | orthorhombic | 3.67 | 0.0000 | -1.174 | — |
| Pmma (No. 51) | orthorhombic | 3.82 | 0.0159 | -1.158 | — |
| Pmma (No. 51) | orthorhombic | 3.69 | 0.0685 | -4.303 | 3.17 |
| P2/m (No. 10) | monoclinic | 3.63 | 0.0697 | -4.302 | 3.19 |
| Pm-3m (No. 221) | cubic | — | — | — | 3.18 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.24 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.17 |
| Pmma (No. 51) | orthorhombic | — | — | — | 3.19 |
Applications
Where LiH2IO is used.
Frequently Asked Questions
Common questions about LiH2IO, answered from cross-validated data.
What is LiH2IO?
LiH2IO is a thermodynamically stable, insulating inorganic compound with a diverse range of reported structural configurations.
What is LiH2IO used for?
What is the band gap of LiH2IO?
Is LiH2IO a metal, semiconductor, or insulator?
Is LiH2IO thermodynamically stable?
What is the crystal structure of LiH2IO?
What is the density of LiH2IO?
How many polymorphs of LiH2IO are known?
What elements does LiH2IO contain?
Where does the data for LiH2IO come from?
How It Compares
As a unique inorganic system, LiH2IO stands as a distinct entry in the landscape of lithium-based compounds. While it does not share a direct structural family with other common lithium halides or oxides, its stability and insulating character position it as a specialized material for targeted electronic and structural investigations.
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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