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RbCoIrCl6

Alexandria ALEX

Alex-ID: agm005099409 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
RbCoIrCl6
Alex-ID
agm005099409
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
256.47
ų
Cell a
6.3069
Å
Cell b
6.3068
Å
Cell c
7.4501
Å
α angle
89.82
°
β angle
90.17
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCoIrCl6
Rb
1.00 · 11.1%
Co
1.00 · 11.1%
Ir
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-1.2292
eV/atom
Corrected total energy
-35.5379
eV
Raw total energy
-35.5379
eV

Electronic Structure

Indirect band gap
0.3286
eV
Direct band gap
0.3377
eV
DOS at Fermi level
1.1649
Total magnetisation
3.0102
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

RbCoCl3 IrCl3

Computed at

2022-08-12 10:03:36.253262

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: agm005099409).

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 agm005099409
data_agm005099409
_cell_length_a     6.30687
_cell_length_b     6.30677
_cell_length_c     7.45007
_cell_angle_alpha  89.82453
_cell_angle_beta   90.17476
_cell_angle_gamma  59.93815
_cell_volume       256.46761
_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 0.99967 0.99970 0.99999 1.00000
  Co1 Co 0.66805 0.66807 0.49999 1.00000
  Ir1 Ir 0.33363 0.33362 0.50000 1.00000
  Cl1 Cl 0.01054 0.35907 0.32041 1.00000
  Cl2 Cl 0.35904 0.01057 0.67957 1.00000
  Cl3 Cl 0.62422 0.36625 0.68123 1.00000
  Cl4 Cl 0.01075 0.62770 0.67845 1.00000
  Cl5 Cl 0.36622 0.62427 0.31874 1.00000
  Cl6 Cl 0.62766 0.01080 0.32154 1.00000
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