TlCuBiCl6
Alexandria ALEXAlex-ID: agm005089262 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
CuCl2 TlBiCl4
2022-08-12 19:49:55.681292
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005089262).
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
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# CIF generated by HEAS from Alexandria entry agm005089262
data_agm005089262
_cell_length_a 7.19136
_cell_length_b 6.76536
_cell_length_c 7.04580
_cell_angle_alpha 86.88393
_cell_angle_beta 84.15437
_cell_angle_gamma 57.92095
_cell_volume 288.94353
_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 0.00758 0.98588 0.00104 1.00000
Cu1 Cu 0.33317 0.32954 0.49773 1.00000
Bi1 Bi 0.67912 0.64122 0.50087 1.00000
Cl1 Cl 0.99745 0.36128 0.24849 1.00000
Cl2 Cl 0.35254 0.04765 0.70885 1.00000
Cl3 Cl 0.64301 0.36152 0.75395 1.00000
Cl4 Cl 0.02108 0.61347 0.67554 1.00000
Cl5 Cl 0.36679 0.61256 0.32360 1.00000
Cl6 Cl 0.59903 0.04693 0.28985 1.00000
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