Cl12Mo4N4
Cl12Mo4N4 is a stable, semiconducting molybdenum-based compound featuring nitrogen and chlorine in its structural framework.
About Cl12Mo4N4
Cl12Mo4N4 is a distinct inorganic compound composed of molybdenum, nitrogen, and chlorine. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that maintains integrity under standard conditions.
This compound exhibits semiconducting electronic character, making it an interesting candidate for specialized electronic and optoelectronic research. Its structural diversity is highlighted by multiple reported configurations across various databases, underscoring its complexity.
Key Properties
Cross-validated computational properties for Cl12Mo4N4, 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 Cl12Mo4N4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.68 | 0.0000 | -6.041 | 2.75 |
| Fm-3m (No. 225) | cubic | 0.00 | 1.1504 | -4.116 | 2.42 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where Cl12Mo4N4 is used.
Frequently Asked Questions
Common questions about Cl12Mo4N4, answered from cross-validated data.
What is Cl12Mo4N4?
Cl12Mo4N4 is a stable, semiconducting molybdenum-based compound featuring nitrogen and chlorine in its structural framework.
What is Cl12Mo4N4 used for?
What is the band gap of Cl12Mo4N4?
Is Cl12Mo4N4 a metal, semiconductor, or insulator?
Is Cl12Mo4N4 thermodynamically stable?
What is the crystal structure of Cl12Mo4N4?
What is the density of Cl12Mo4N4?
How many polymorphs of Cl12Mo4N4 are known?
What elements does Cl12Mo4N4 contain?
Where does the data for Cl12Mo4N4 come from?
How It Compares
As a unique inorganic assembly, Cl12Mo4N4 serves as a foundational example of how transition metal halides and nitrides can integrate into stable, semiconducting frameworks. While it stands as a singular entry in this context, its stability profile positions it as a significant reference point for future studies into complex molybdenum-based coordination environments.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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