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I(Cl3F)2

Alexandria ALEX

Alex-ID: agm005692087 · Space group: C2/m (#12)

Basic Information

Formula
I(Cl3F)2
Alex-ID
agm005692087
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.86
ų
Cell a
4.3548
Å
Cell b
7.1623
Å
Cell c
9.1843
Å
α angle
70.18
°
β angle
76.28
°
γ angle
72.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I(Cl3F)2
I
1.00 · 11.1%
Cl
6.00 · 66.7%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3680
eV/atom
Formation energy
-0.5198
eV/atom
Corrected total energy
-16.5923
eV
Raw total energy
-16.5923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3846
Total magnetisation
0.0077
μB

Additional Information

Prototype ID

AB2C6_2222_spg12

Decomposition

ICl5 Cl5F IF5

Computed at

2023-07-07 04:16:22.765916

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692087).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005692087
data_agm005692087
_cell_length_a     4.35479
_cell_length_b     7.16231
_cell_length_c     9.18431
_cell_angle_alpha  70.18214
_cell_angle_beta   76.28479
_cell_angle_gamma  72.30403
_cell_volume       253.85675
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  I1 I 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.41970 0.08615 0.07449 1.00000
  Cl2 Cl 0.58030 0.91385 0.92551 1.00000
  Cl3 Cl 0.69267 0.33568 0.27900 1.00000
  Cl4 Cl 0.05047 0.26452 0.63451 1.00000
  Cl5 Cl 0.30733 0.66432 0.72100 1.00000
  Cl6 Cl 0.94953 0.73548 0.36549 1.00000
  F1 F 0.79667 0.67749 0.72915 1.00000
  F2 F 0.20333 0.32251 0.27085 1.00000
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