I2Li2Mo2O12
I2Li2Mo2O12 is a thermodynamically stable, semiconducting inorganic compound containing iodine, lithium, molybdenum, and oxygen.
About I2Li2Mo2O12
I2Li2Mo2O12 is a complex inorganic compound composed of iodine, lithium, molybdenum, and oxygen. As a thermodynamically stable material situated on the convex hull, it represents a robust phase of interest for solid-state chemistry and materials science research.
Characterized as a semiconductor, this material offers intriguing electronic properties that distinguish it from simple oxides. Its existence across multiple reported structures suggests a versatile structural framework, making it a subject of ongoing investigation for its potential functional applications.
Key Properties
Cross-validated computational properties for I2Li2Mo2O12, 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.
Reported Structures
Lowest-energy structures reported for I2Li2Mo2O12, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 2.23 | 0.0000 | -6.515 | 4.16 |
| P21 (No. 4) | — | — | — | — | — |
| — | — | — | — | — | 4.49 |
Frequently Asked Questions
Common questions about I2Li2Mo2O12, answered from cross-validated data.
What is I2Li2Mo2O12?
I2Li2Mo2O12 is a thermodynamically stable, semiconducting inorganic compound containing iodine, lithium, molybdenum, and oxygen.
What is the band gap of I2Li2Mo2O12?
Is I2Li2Mo2O12 a metal, semiconductor, or insulator?
Is I2Li2Mo2O12 thermodynamically stable?
What is the crystal structure of I2Li2Mo2O12?
What is the density of I2Li2Mo2O12?
How many polymorphs of I2Li2Mo2O12 are known?
What elements does I2Li2Mo2O12 contain?
Where does the data for I2Li2Mo2O12 come from?
How It Compares
As a unique inorganic phase, I2Li2Mo2O12 stands out for its thermodynamic stability and specific elemental combination. While it represents a specialized composition within the broader landscape of molybdenum-based oxides, its semiconducting nature positions it as a distinct candidate for exploring electronic behavior in complex multi-component systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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