Bi2F12K2
Bi2F12K2 has a DFT band gap of 2.63–2.74 eV across 6 reported structures in 3 space groups; its lowest-energy polymorph is cubic (Ia-3 (No. 206)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for Bi2F12K2, 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.
2.63–2.74 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.
6
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Bi2F12K2, 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. |
|---|---|---|---|---|---|
| Ia-3 (No. 206) | cubic | 2.71 | 0.0000 | -4.588 | 4.41 |
| P42/mcm (No. 132) | tetragonal | 2.74 | 0.0025 | -4.586 | 4.31 |
| P-4c2 (No. 116) | tetragonal | 2.63 | 0.0051 | -4.583 | 4.00 |
| P-4c2 (No. 116) | — | — | — | — | — |
| — | — | — | — | — | 3.98 |
| — | — | — | — | — | 4.49 |
Reference
Frequently Asked Questions
Common questions about Bi2F12K2, answered from cross-validated data.
What is the band gap of Bi2F12K2?
Bi2F12K2 has a DFT-computed band gap of 2.63–2.74 eV across 6 reported structures.
More questions
Is Bi2F12K2 a metal, semiconductor, or insulator?
With a band gap up to 2.74 eV it is a semiconductor.
Is Bi2F12K2 thermodynamically stable?
Yes — Bi2F12K2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Bi2F12K2?
The lowest-energy reported polymorph of Bi2F12K2 is cubic symmetry, space group Ia-3 (No. 206).
What is the density of Bi2F12K2?
The computed density of the ground-state structure of Bi2F12K2 is 4.41 g/cm³.
How many polymorphs of Bi2F12K2 are known?
6 structures of Bi2F12K2 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Bi2F12K2 contain?
Bi2F12K2 contains Bi, F, and K (3 elements).
Where does the data for Bi2F12K2 come from?
Bi2F12K2 data is cross-referenced from materials_project, aflow, omat24.
Explore
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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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