Hg2INaO2
Hg2INaO2 is a thermodynamically stable semiconducting compound composed of mercury, iodine, sodium, and oxygen.
About Hg2INaO2
Hg2INaO2 is a complex inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of mercury, iodine, sodium, and oxygen atoms.
This material is of significant interest to researchers investigating specialized crystalline structures. Its stability suggests potential for integration into functional electronic or optical systems where precise control over semiconducting behavior is required.
Key Properties
Cross-validated computational properties for Hg2INaO2, 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 Hg2INaO2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Hg2INaO2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Hg2INaO2, 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. |
|---|---|---|---|---|---|
| P6222 (No. 180) | hexagonal | 1.39 | 0.0160 | -3.164 | 7.01 |
| P6222 (No. 180) | hexagonal | — | — | — | — |
| P6222 (No. 180) | hexagonal | — | — | — | 7.51 |
| P6222 (No. 180) | hexagonal | — | — | — | — |
Applications
Where Hg2INaO2 is used.
Frequently Asked Questions
Common questions about Hg2INaO2, answered from cross-validated data.
What is Hg2INaO2?
Hg2INaO2 is a thermodynamically stable semiconducting compound composed of mercury, iodine, sodium, and oxygen.
What is Hg2INaO2 used for?
What is the band gap of Hg2INaO2?
Is Hg2INaO2 a metal, semiconductor, or insulator?
Is Hg2INaO2 thermodynamically stable?
What is the crystal structure of Hg2INaO2?
What is the density of Hg2INaO2?
How many polymorphs of Hg2INaO2 are known?
What elements does Hg2INaO2 contain?
Where does the data for Hg2INaO2 come from?
How It Compares
As a unique inorganic phase, Hg2INaO2 occupies a distinct position in materials research. Without direct structural analogs, it serves as a primary reference point for understanding the interplay between heavy metal cations and halide-oxide frameworks in stable semiconducting lattices.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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)
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