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Rb2IrCl6

Alexandria ALEX

Alex-ID: agm079128523 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
Rb2IrCl6
Alex-ID
agm079128523
Elements
3
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
851.70
ų
Cell a
12.4149
Å
Cell b
12.4149
Å
Cell c
6.3807
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2IrCl6
Rb
6.00 · 22.2%
Ir
3.00 · 11.1%
Cl
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-1.5438
eV/atom
Corrected total energy
-96.6406
eV
Raw total energy
-96.6405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6362
Total magnetisation
3.2344
μB

Additional Information

Prototype ID

AB2C6_9_spg164

Decomposition

Rb2IrCl6

Computed at

2025-03-11 04:16:52

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: agm079128523).

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 agm079128523
data_agm079128523
_cell_length_a     12.41490
_cell_length_b     12.41490
_cell_length_c     6.38074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       851.70353
_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 0.00000 0.36292 0.50000 1.00000
  Rb2 Rb 0.63708 0.63708 0.50000 1.00000
  Rb3 Rb 0.36292 0.00000 0.50000 1.00000
  Rb4 Rb 0.00000 0.65500 0.00000 1.00000
  Rb5 Rb 0.34500 0.34500 0.00000 1.00000
  Rb6 Rb 0.65500 0.00000 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.24076 1.00000
  Ir2 Ir 0.66667 0.33333 0.75924 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.08654 0.17658 0.28648 1.00000
  Cl2 Cl 0.82342 0.90996 0.28648 1.00000
  Cl3 Cl 0.09004 0.91346 0.28648 1.00000
  Cl4 Cl 0.17658 0.08654 0.71352 1.00000
  Cl5 Cl 0.90996 0.82342 0.71352 1.00000
  Cl6 Cl 0.91346 0.09004 0.71352 1.00000
  Cl7 Cl 0.33525 0.82411 0.03157 1.00000
  Cl8 Cl 0.17589 0.51114 0.03157 1.00000
  Cl9 Cl 0.48886 0.66475 0.03157 1.00000
  Cl10 Cl 0.82411 0.33525 0.96843 1.00000
  Cl11 Cl 0.51114 0.17589 0.96843 1.00000
  Cl12 Cl 0.66475 0.48886 0.96843 1.00000
  Cl13 Cl 0.18001 0.67176 0.45049 1.00000
  Cl14 Cl 0.32824 0.50824 0.45049 1.00000
  Cl15 Cl 0.49176 0.81999 0.45049 1.00000
  Cl16 Cl 0.67176 0.18001 0.54951 1.00000
  Cl17 Cl 0.50824 0.32824 0.54951 1.00000
  Cl18 Cl 0.81999 0.49176 0.54951 1.00000
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