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Ir(Cl3F)2

Alexandria ALEX

Alex-ID: agm005659463 · Space group: P2_1/c (#14)

Basic Information

Formula
Ir(Cl3F)2
Alex-ID
agm005659463
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
466.77
ų
Cell a
7.3398
Å
Cell b
7.1205
Å
Cell c
9.9270
Å
α angle
115.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(Cl3F)2
Ir
2.00 · 11.1%
Cl
12.00 · 66.7%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9928
eV/atom
Corrected total energy
-56.3211
eV
Raw total energy
-56.3211
eV

Electronic Structure

Indirect band gap
0.0196
eV
Direct band gap
0.0552
eV
DOS at Fermi level
9.4498
Total magnetisation
2.0861
μB

Additional Information

Prototype ID

AB2C6_2031_spg14

Decomposition

Ir(Cl3F)2

Computed at

2023-07-14 14:49:58.750130

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: agm005659463).

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 agm005659463
data_agm005659463
_cell_length_a     7.33978
_cell_length_b     7.12046
_cell_length_c     9.92699
_cell_angle_alpha  115.88240
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.76959
_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
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.19775 0.04684 0.74523 1.00000
  Cl2 Cl 0.27463 0.32594 0.47913 1.00000
  Cl3 Cl 0.33269 0.78329 0.00761 1.00000
  Cl4 Cl 0.83269 0.21671 0.49239 1.00000
  Cl5 Cl 0.77463 0.67406 0.02087 1.00000
  Cl6 Cl 0.69775 0.95316 0.75477 1.00000
  Cl7 Cl 0.80225 0.95316 0.25477 1.00000
  Cl8 Cl 0.72537 0.67406 0.52087 1.00000
  Cl9 Cl 0.66731 0.21671 0.99239 1.00000
  Cl10 Cl 0.16731 0.78329 0.50761 1.00000
  Cl11 Cl 0.22537 0.32594 0.97913 1.00000
  Cl12 Cl 0.30225 0.04684 0.24523 1.00000
  F1 F 0.48493 0.60388 0.21577 1.00000
  F2 F 0.98493 0.39612 0.28423 1.00000
  F3 F 0.01507 0.60388 0.71577 1.00000
  F4 F 0.51507 0.39612 0.78423 1.00000
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