C8Mn8Na16O56S8
C8Mn8Na16O56S8 has a DFT band gap of 3.40 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for C8Mn8Na16O56S8, aggregated across 2 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.
3.40 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.
0.037 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for C8Mn8Na16O56S8, 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/m (No. 11) | monoclinic | 3.40 | 0.0367 | -7.076 | 2.53 |
| — | — | — | — | — | 2.53 |
Reference
Frequently Asked Questions
Common questions about C8Mn8Na16O56S8, answered from cross-validated data.
What is the band gap of C8Mn8Na16O56S8?
C8Mn8Na16O56S8 has a DFT-computed band gap of 3.40 eV across 2 reported structures.
More questions
Is C8Mn8Na16O56S8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.40 eV it is an insulator / wide-band-gap material.
Is C8Mn8Na16O56S8 thermodynamically stable?
C8Mn8Na16O56S8 has a lowest energy above hull of 0.037 eV/atom (metastable).
What is the crystal structure of C8Mn8Na16O56S8?
The lowest-energy reported polymorph of C8Mn8Na16O56S8 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of C8Mn8Na16O56S8?
The computed density of the ground-state structure of C8Mn8Na16O56S8 is 2.53 g/cm³.
How many polymorphs of C8Mn8Na16O56S8 are known?
2 structures of C8Mn8Na16O56S8 are reported across 2 databases, spanning 1 distinct space group.
What elements does C8Mn8Na16O56S8 contain?
C8Mn8Na16O56S8 contains C, Mn, Na, O, and S (5 elements).
Where does the data for C8Mn8Na16O56S8 come from?
C8Mn8Na16O56S8 data is cross-referenced from materials_project, omat24.
Explore
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
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).
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