CaMnSe2
CaMnSe2 is a metastable, semiconducting ternary selenide compound composed of calcium, manganese, and selenium.
About CaMnSe2
CaMnSe2 is a complex ternary selenide that exhibits semiconducting electronic behavior. As a metastable phase, it represents a specialized configuration of calcium, manganese, and selenium atoms that requires specific synthesis conditions to stabilize.
This compound is of significant interest to materials scientists investigating the structural diversity of transition metal chalcogenides. Its existence across multiple reported structures highlights the complex energy landscape and potential for polymorphic behavior in this chemical system.
Key Properties
Cross-validated computational properties for CaMnSe2, 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 CaMnSe2. 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 CaMnSe2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.34 | 0.0324 | -14.187 | 4.54 |
| R-3m (No. 166) | trigonal | 0.29 | 0.0514 | -1.210 | — |
| — | — | 0.20 | 0.0714 | -1.139 | — |
Frequently Asked Questions
Common questions about CaMnSe2, answered from cross-validated data.
What is CaMnSe2?
CaMnSe2 is a metastable, semiconducting ternary selenide compound composed of calcium, manganese, and selenium.
What is the band gap of CaMnSe2?
Is CaMnSe2 a metal, semiconductor, or insulator?
Is CaMnSe2 thermodynamically stable?
What is the crystal structure of CaMnSe2?
What is the density of CaMnSe2?
How many polymorphs of CaMnSe2 are known?
What elements does CaMnSe2 contain?
Where does the data for CaMnSe2 come from?
How It Compares
As a unique ternary chalcogenide, CaMnSe2 serves as a specialized example of how calcium and manganese can integrate into a selenium-based lattice. While it lacks direct siblings in this specific dataset, it occupies a distinct niche among metastable semiconductors, demonstrating the structural flexibility inherent in complex selenide frameworks.
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)
- 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)
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