Mn2Na12Se8
This compound is a complex inorganic material composed of manganese, sodium, and selenium. It is primarily utilized in materials science research to investigate the structural and electronic properties of ternary chalcogenides.
MnNaSe
Overview
Key Properties
Cross-validated computational properties for Mn2Na12Se8, 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.
1.13 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Mn2Na12Se8, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.13 | 0.0000 | -9.731 | 3.12 |
| — | — | — | — | — | 3.03 |
| P63mc (No. 186) | — | — | — | — | — |
| P63mc (No. 186) | — | — | — | — | — |
Uses
Applications
Where Mn2Na12Se8 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Mn2Na12Se8, answered from cross-validated data.
What is Mn2Na12Se8?
This compound is a complex inorganic material composed of manganese, sodium, and selenium. It is primarily utilized in materials science research to investigate the structural and electronic properties of ternary chalcogenides.
What is Mn2Na12Se8 used for?
Mn2Na12Se8 is used in materials science research and solid-state chemistry studies.
What is the band gap of Mn2Na12Se8?
Mn2Na12Se8 has a DFT-computed band gap of 1.13 eV across 4 reported structures.
Is Mn2Na12Se8 a metal, semiconductor, or insulator?
With a band gap up to 1.13 eV it is a semiconductor.
Is Mn2Na12Se8 thermodynamically stable?
Yes — Mn2Na12Se8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mn2Na12Se8?
The lowest-energy reported polymorph of Mn2Na12Se8 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Mn2Na12Se8?
The computed density of the ground-state structure of Mn2Na12Se8 is 3.12 g/cm³.
How many polymorphs of Mn2Na12Se8 are known?
4 structures of Mn2Na12Se8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Mn2Na12Se8 contain?
Mn2Na12Se8 contains Mn, Na, and Se (3 elements).
Where does the data for Mn2Na12Se8 come from?
Mn2Na12Se8 data is cross-referenced from materials_project, omat24, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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