Br12Fe4K4
This compound is a complex inorganic salt containing iron, potassium, and bromine. It is primarily utilized in specialized chemical research as a precursor or reagent for the synthesis of other iron-based materials.
BrFeK
Overview
Key Properties
Cross-validated computational properties for Br12Fe4K4, 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.
0.08 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.
0.052 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Br12Fe4K4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.08 | 0.0516 | -4.173 | 3.81 |
| No. 0 | unknown | — | — | — | 1.17 |
| Pnma (No. 62) | — | — | — | — | — |
| — | — | — | — | — | 2.95 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where Br12Fe4K4 is used.
Chemical synthesisMaterials science research
Reference
Frequently Asked Questions
Common questions about Br12Fe4K4, answered from cross-validated data.
What is Br12Fe4K4?
This compound is a complex inorganic salt containing iron, potassium, and bromine. It is primarily utilized in specialized chemical research as a precursor or reagent for the synthesis of other iron-based materials.
More questions
What is Br12Fe4K4 used for?
Br12Fe4K4 is used in chemical synthesis and materials science research.
What is the band gap of Br12Fe4K4?
Br12Fe4K4 has a DFT-computed band gap of 0.08 eV across 6 reported structures.
Is Br12Fe4K4 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Br12Fe4K4 thermodynamically stable?
Br12Fe4K4 has a lowest energy above hull of 0.052 eV/atom (metastable).
What is the crystal structure of Br12Fe4K4?
The lowest-energy reported polymorph of Br12Fe4K4 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Br12Fe4K4?
The computed density of the ground-state structure of Br12Fe4K4 is 3.81 g/cm³.
How many polymorphs of Br12Fe4K4 are known?
6 structures of Br12Fe4K4 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Br12Fe4K4 contain?
Br12Fe4K4 contains Br, Fe, and K (3 elements).
Where does the data for Br12Fe4K4 come from?
Br12Fe4K4 data is cross-referenced from materials_project, cod, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- 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).
Analyze Br12Fe4K4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →