TlCuIrCl6
Alexandria ALEXAlex-ID: agm067553703 · Space group: P-31c (#163)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_119_spg163
TlIrCl6 Tl2IrCl6 Tl(CuCl2)2 IrCl3
2025-02-23 03:01:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067553703).
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 agm067553703
data_agm067553703
_cell_length_a 6.33740
_cell_length_b 6.33740
_cell_length_c 14.26299
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 496.09278
_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
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.33333 0.66667 0.25000 1.00000
Cu2 Cu 0.66667 0.33333 0.75000 1.00000
Ir1 Ir 0.66667 0.33333 0.25000 1.00000
Ir2 Ir 0.33333 0.66667 0.75000 1.00000
Cl1 Cl 0.64368 0.62794 0.15679 1.00000
Cl2 Cl 0.98426 0.35632 0.15679 1.00000
Cl3 Cl 0.35632 0.98426 0.65679 1.00000
Cl4 Cl 0.01574 0.64368 0.84321 1.00000
Cl5 Cl 0.37206 0.35632 0.34321 1.00000
Cl6 Cl 0.98426 0.62794 0.34321 1.00000
Cl7 Cl 0.62794 0.98426 0.84321 1.00000
Cl8 Cl 0.64368 0.01574 0.34321 1.00000
Cl9 Cl 0.01574 0.37206 0.65679 1.00000
Cl10 Cl 0.37206 0.01574 0.15679 1.00000
Cl11 Cl 0.62794 0.64368 0.65679 1.00000
Cl12 Cl 0.35632 0.37206 0.84321 1.00000
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