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HEAS Data Platform · Materials Science Database

I(ClF3)2

Alexandria ALEX

Alex-ID: agm005758490 · Space group: P-1 (#2)

Basic Information

Formula
I(ClF3)2
Alex-ID
agm005758490
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
204.58
ų
Cell a
4.6730
Å
Cell b
10.4052
Å
Cell c
8.2917
Å
α angle
37.42
°
β angle
121.09
°
γ angle
121.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I(ClF3)2
I
1.00 · 11.1%
Cl
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2621
eV/atom
Formation energy
-1.3337
eV/atom
Corrected total energy
-24.5841
eV
Raw total energy
-24.5841
eV

Electronic Structure

Indirect band gap
0.4174
eV
Direct band gap
0.5388
eV
DOS at Fermi level
0.3486
Total magnetisation
1.0274
μB

Additional Information

Prototype ID

AB2C6_2275_spg2

Decomposition

ClF3 Cl5F IF5

Computed at

2023-07-07 04:32:11.157828

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: agm005758490).

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 agm005758490
data_agm005758490
_cell_length_a     4.67301
_cell_length_b     10.40516
_cell_length_c     8.29175
_cell_angle_alpha  37.41895
_cell_angle_beta   121.08592
_cell_angle_gamma  121.70129
_cell_volume       204.57678
_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 0.99999 0.50000 0.50000 1.00000
  Cl1 Cl 0.09320 0.73808 0.93432 1.00000
  Cl2 Cl 0.90683 0.26191 0.06568 1.00000
  F1 F 0.77741 0.86717 0.70347 1.00000
  F2 F 0.22267 0.13287 0.29646 1.00000
  F3 F 0.91310 0.20985 0.66470 1.00000
  F4 F 0.49042 0.48446 0.70065 1.00000
  F5 F 0.08684 0.79014 0.33533 1.00000
  F6 F 0.50954 0.51551 0.29939 1.00000
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