BiI
Bismuth monoiodide · Bismuth(I) iodide
Bismuth monoiodide is a binary inorganic compound consisting of bismuth and iodine. It is primarily studied as a specialized semiconductor material in materials science research.
BiI
Overview
Key Properties
Cross-validated computational properties for Bismuth monoiodide, 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.
0.83–0.93 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.
0.027 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
106
4 databases, 20 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BiI, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.83 | 0.0270 | -3.191 | 6.37 |
| C2/m (No. 12) | monoclinic | 0.93 | 0.0279 | -3.190 | 6.45 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.84 |
| C2/m (No. 12) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 6.17 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.90 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.77 |
| P1 (No. 1) | Triclinic | — | — | — | 6.07 |
| P1 (No. 1) | Triclinic | — | — | — | 5.88 |
| P1 (No. 1) | Triclinic | — | — | — | 5.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.41 |
Uses
Applications
Where Bismuth monoiodide is used.
Semiconductor researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Bismuth monoiodide, answered from cross-validated data.
What is BiI?
Bismuth monoiodide is a binary inorganic compound consisting of bismuth and iodine. It is primarily studied as a specialized semiconductor material in materials science research.
More questions
What is BiI used for?
Bismuth monoiodide (BiI) is used in semiconductor research and solid-state chemistry studies.
What is the band gap of BiI?
Bismuth monoiodide (BiI) has a DFT-computed band gap of 0.83–0.93 eV across 106 reported structures.
Is BiI a metal, semiconductor, or insulator?
With a band gap up to 0.93 eV it is a semiconductor.
Is BiI thermodynamically stable?
Bismuth monoiodide (BiI) has a lowest energy above hull of 0.027 eV/atom (metastable).
What is the crystal structure of BiI?
The lowest-energy reported polymorph of Bismuth monoiodide (BiI) is monoclinic symmetry, space group C2/m (No. 12).
What is the density of BiI?
The computed density of the ground-state structure of Bismuth monoiodide (BiI) is 6.37 g/cm³.
How many polymorphs of BiI are known?
106 structures of BiI are reported across 4 databases, spanning 20 distinct space groups.
What elements does BiI contain?
Bismuth monoiodide (BiI) contains Bi and I (2 elements).
Where does the data for BiI come from?
BiI data is cross-referenced from materials_project, mpaloe, jarvis, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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