Ca6MnN5
Ca6MnN5 is a stable semiconducting nitride compound composed of calcium, manganese, and nitrogen.
About Ca6MnN5
Ca6MnN5 is a complex nitride characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of calcium, manganese, and nitrogen atoms that maintains integrity under standard conditions. The material is of significant interest in solid-state chemistry due to its unique stoichiometry and electronic properties. Its stability makes it a compelling candidate for fundamental studies into how transition metals influence the electronic behavior of calcium-based nitride frameworks.
Key Properties
Cross-validated computational properties for Ca6MnN5, aggregated across 4 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 Ca6MnN5. 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 Ca6MnN5, 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. |
|---|---|---|---|---|---|
| P63/mcm (No. 193) | hexagonal | 0.82 | 0.0000 | -1.073 | — |
| P63/mcm (No. 193) | hexagonal | 0.82 | 0.0000 | -1.073 | — |
| — | — | 0.81 | 0.0000 | -0.943 | — |
| P63/mcm (No. 193) | hexagonal | 0.74 | 0.0000 | -6.241 | 2.96 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 2.95 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 2.92 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 2.98 |
Applications
Where Ca6MnN5 is used.
Frequently Asked Questions
Common questions about Ca6MnN5, answered from cross-validated data.
What is Ca6MnN5?
Ca6MnN5 is a stable semiconducting nitride compound composed of calcium, manganese, and nitrogen.
What is Ca6MnN5 used for?
What is the band gap of Ca6MnN5?
Is Ca6MnN5 a metal, semiconductor, or insulator?
Is Ca6MnN5 thermodynamically stable?
What is the crystal structure of Ca6MnN5?
How many polymorphs of Ca6MnN5 are known?
What elements does Ca6MnN5 contain?
Where does the data for Ca6MnN5 come from?
How It Compares
As a distinct member of the calcium-manganese-nitrogen system, Ca6MnN5 occupies a unique position within its chemical class. It serves as a primary example of how specific elemental ratios can lead to stable, semiconducting nitride phases, providing a foundational reference point for future exploration of this compositional space.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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