Tl2W(BrCl2)2
Alexandria ALEXAlex-ID: agm004565327 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_166_spg139
TlW3Br7 TlWCl6 TlBr
2022-06-19 12:48:00.043236
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004565327).
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 agm004565327
data_agm004565327
_cell_length_a 7.16244
_cell_length_b 7.34478
_cell_length_c 7.34478
_cell_angle_alpha 57.93937
_cell_angle_beta 61.15855
_cell_angle_gamma 61.15855
_cell_volume 273.18086
_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 0.27920 0.74804 0.74804 1.00000
Tl2 Tl 0.72080 0.25196 0.25196 1.00000
W1 W 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.21450 0.23750 0.23750 1.00000
Br2 Br 0.78550 0.76250 0.76250 1.00000
Cl1 Cl 0.29071 0.73979 0.21259 1.00000
Cl2 Cl 0.70929 0.78741 0.26021 1.00000
Cl3 Cl 0.70929 0.26021 0.78741 1.00000
Cl4 Cl 0.29071 0.21259 0.73979 1.00000
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