Br12Na6Sc2
This compound is a complex inorganic salt consisting of sodium, scandium, and bromine. It is primarily studied in solid-state chemistry research for its unique structural properties and coordination geometry.
BrNaSc
Overview
Key Properties
Cross-validated computational properties for Br12Na6Sc2, 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.
3.10–3.37 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, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br12Na6Sc2, 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-31c (No. 163) | trigonal | 3.37 | 0.0000 | -3.976 | 3.31 |
| Fm-3m (No. 225) | cubic | 3.10 | 0.1415 | -3.834 | 2.98 |
| P-31c (No. 163) | — | — | — | — | — |
| — | — | — | — | — | 3.38 |
Uses
Applications
Where Br12Na6Sc2 is used.
Solid-state chemistry researchMaterials science investigation
Reference
Frequently Asked Questions
Common questions about Br12Na6Sc2, answered from cross-validated data.
What is Br12Na6Sc2?
This compound is a complex inorganic salt consisting of sodium, scandium, and bromine. It is primarily studied in solid-state chemistry research for its unique structural properties and coordination geometry.
More questions
What is Br12Na6Sc2 used for?
Br12Na6Sc2 is used in solid-state chemistry research and materials science investigation.
What is the band gap of Br12Na6Sc2?
Br12Na6Sc2 has a DFT-computed band gap of 3.10–3.37 eV across 4 reported structures.
Is Br12Na6Sc2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.37 eV it is an insulator / wide-band-gap material.
Is Br12Na6Sc2 thermodynamically stable?
Yes — Br12Na6Sc2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Br12Na6Sc2?
The lowest-energy reported polymorph of Br12Na6Sc2 is trigonal symmetry, space group P-31c (No. 163).
What is the density of Br12Na6Sc2?
The computed density of the ground-state structure of Br12Na6Sc2 is 3.31 g/cm³.
How many polymorphs of Br12Na6Sc2 are known?
4 structures of Br12Na6Sc2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Br12Na6Sc2 contain?
Br12Na6Sc2 contains Br, Na, and Sc (3 elements).
Where does the data for Br12Na6Sc2 come from?
Br12Na6Sc2 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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