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IrCl3F

Alexandria ALEX

Alex-ID: agm005809618 · Space group: P2/c (#13)

Basic Information

Formula
IrCl3F
Alex-ID
agm005809618
Elements
3
Sites
20
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
569.48
ų
Cell a
8.0648
Å
Cell b
6.5280
Å
Cell c
10.8205
Å
α angle
88.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrCl3F
Ir
4.00 · 20.0%
Cl
12.00 · 60.0%
F
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.0404
eV/atom
Corrected total energy
-76.9813
eV
Raw total energy
-76.9813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
18.2270
Total magnetisation
1.9535
μB

Additional Information

Prototype ID

ABC3_5233_spg13

Decomposition

Ir(Cl2F3)2 IrF6 IrCl3

Computed at

2023-07-03 23:25:17.932545

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: agm005809618).

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 agm005809618
data_agm005809618
_cell_length_a     8.06478
_cell_length_b     6.52802
_cell_length_c     10.82048
_cell_angle_alpha  88.53310
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.47922
_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 0.84527 0.92775 0.89731 1.00000
  Ir2 Ir 0.15473 0.92775 0.39731 1.00000
  Ir3 Ir 0.84527 0.07225 0.60269 1.00000
  Ir4 Ir 0.15473 0.07225 0.10269 1.00000
  Cl1 Cl 0.81467 0.37701 0.50299 1.00000
  Cl2 Cl 0.18533 0.37701 0.00299 1.00000
  Cl3 Cl 0.43273 0.01833 0.12112 1.00000
  Cl4 Cl 0.13755 0.90688 0.91609 1.00000
  Cl5 Cl 0.56727 0.01833 0.62112 1.00000
  Cl6 Cl 0.18533 0.62299 0.49701 1.00000
  Cl7 Cl 0.13755 0.09312 0.58391 1.00000
  Cl8 Cl 0.43273 0.98167 0.37888 1.00000
  Cl9 Cl 0.86245 0.09312 0.08391 1.00000
  Cl10 Cl 0.56727 0.98167 0.87888 1.00000
  Cl11 Cl 0.81467 0.62299 0.99701 1.00000
  Cl12 Cl 0.86245 0.90688 0.41609 1.00000
  F1 F 0.86403 0.80758 0.72209 1.00000
  F2 F 0.86403 0.19242 0.77791 1.00000
  F3 F 0.13597 0.80758 0.22209 1.00000
  F4 F 0.13597 0.19242 0.27791 1.00000
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