Cs2IrCCl5O
Alexandria ALEXAlex-ID: agm010888962 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_15_spg19
Cs2IrCl6 CsCl CO2 C Ir
2024-12-10 01:16:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010888962).
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
@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…
# CIF generated by HEAS from Alexandria entry agm010888962
data_agm010888962
_cell_length_a 7.46739
_cell_length_b 10.94867
_cell_length_c 14.79575
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1209.67046
_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
Cs1 Cs 0.18322 0.99990 0.64122 1.00000
Cs2 Cs 0.81678 0.00010 0.35878 1.00000
Cs3 Cs 0.68322 0.00010 0.85878 1.00000
Cs4 Cs 0.68322 0.49990 0.85878 1.00000
Cs5 Cs 0.31678 0.50010 0.14122 1.00000
Cs6 Cs 0.18322 0.50010 0.64122 1.00000
Cs7 Cs 0.81678 0.49990 0.35878 1.00000
Cs8 Cs 0.31678 0.99990 0.14122 1.00000
Ir1 Ir 0.30180 0.75000 0.38671 1.00000
Ir2 Ir 0.69820 0.25000 0.61329 1.00000
Ir3 Ir 0.80180 0.25000 0.11329 1.00000
Ir4 Ir 0.19820 0.75000 0.88671 1.00000
C1 C 0.46654 0.75000 0.47874 1.00000
C2 C 0.03346 0.75000 0.97874 1.00000
C3 C 0.53346 0.25000 0.52126 1.00000
C4 C 0.96654 0.25000 0.02126 1.00000
Cl1 Cl 0.08829 0.75000 0.26359 1.00000
Cl2 Cl 0.79882 0.03193 0.11468 1.00000
Cl3 Cl 0.44508 0.75000 0.98928 1.00000
Cl4 Cl 0.94508 0.25000 0.51072 1.00000
Cl5 Cl 0.20118 0.53193 0.88532 1.00000
Cl6 Cl 0.46489 0.25000 0.72365 1.00000
Cl7 Cl 0.70118 0.46807 0.61468 1.00000
Cl8 Cl 0.58829 0.25000 0.23641 1.00000
Cl9 Cl 0.29882 0.96807 0.38532 1.00000
Cl10 Cl 0.20118 0.96807 0.88532 1.00000
Cl11 Cl 0.70118 0.03193 0.61468 1.00000
Cl12 Cl 0.96489 0.75000 0.77635 1.00000
Cl13 Cl 0.29882 0.53193 0.38532 1.00000
Cl14 Cl 0.91171 0.25000 0.73641 1.00000
Cl15 Cl 0.55492 0.25000 0.01072 1.00000
Cl16 Cl 0.41171 0.75000 0.76359 1.00000
Cl17 Cl 0.79882 0.46807 0.11468 1.00000
Cl18 Cl 0.53511 0.75000 0.27635 1.00000
Cl19 Cl 0.05492 0.75000 0.48928 1.00000
Cl20 Cl 0.03511 0.25000 0.22365 1.00000
O1 O 0.42672 0.25000 0.46401 1.00000
O2 O 0.92672 0.75000 0.03599 1.00000
O3 O 0.07328 0.25000 0.96401 1.00000
O4 O 0.57328 0.75000 0.53599 1.00000
