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Rb2Ir(ClF2)2

Alexandria ALEX

Alex-ID: agm010869742 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2Ir(ClF2)2
Alex-ID
agm010869742
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.82
ų
Cell a
6.5298
Å
Cell b
6.5298
Å
Cell c
6.5298
Å
α angle
117.44
°
β angle
117.44
°
γ angle
94.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ir(ClF2)2
Rb
2.00 · 22.2%
Ir
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.1835
eV/atom
Corrected total energy
-38.6373
eV
Raw total energy
-38.6373
eV

Electronic Structure

Indirect band gap
0.0491
eV
Direct band gap
0.0491
eV
DOS at Fermi level
5.9999
Total magnetisation
1.0388
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Rb2IrCl6 Rb2IrF6

Computed at

2024-04-21 20:33:31.772191

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: agm010869742).

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 agm010869742
data_agm010869742
_cell_length_a     6.52984
_cell_length_b     6.52984
_cell_length_c     6.52984
_cell_angle_alpha  117.43778
_cell_angle_beta   117.43778
_cell_angle_gamma  94.49832
_cell_volume       203.82116
_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
  Rb1 Rb 0.74886 0.24886 0.50000 1.00000
  Rb2 Rb 0.24886 0.74886 0.50000 1.00000
  Ir1 Ir 0.99922 0.99922 0.00000 1.00000
  Cl1 Cl 0.73447 0.73447 0.00000 1.00000
  Cl2 Cl 0.26396 0.26396 0.00000 1.00000
  F1 F 0.79433 0.79433 0.59013 1.00000
  F2 F 0.20419 0.20419 0.40987 1.00000
  F3 F 0.79433 0.20419 0.00000 1.00000
  F4 F 0.20419 0.79433 0.00000 1.00000
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