Tl(BiI4)2
Alexandria ALEXAlex-ID: agm003536088 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_690_spg65
BiI3 I TlI
2022-03-15 09:16:54.240194
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003536088).
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 agm003536088
data_agm003536088
_cell_length_a 6.22434
_cell_length_b 9.28064
_cell_length_c 9.28064
_cell_angle_alpha 114.97004
_cell_angle_beta 90.19956
_cell_angle_gamma 90.19956
_cell_volume 485.98397
_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 0.50000 0.00000 0.00000 1.00000
Bi1 Bi 0.00000 0.27887 0.72113 1.00000
Bi2 Bi 0.00000 0.72113 0.27887 1.00000
I1 I 0.99716 0.93540 0.67570 1.00000
I2 I 0.99716 0.67570 0.93540 1.00000
I3 I 0.25244 0.50106 0.50106 1.00000
I4 I 0.50000 0.75794 0.24206 1.00000
I5 I 0.50000 0.24206 0.75794 1.00000
I6 I 0.74756 0.49894 0.49894 1.00000
I7 I 0.00284 0.32430 0.06460 1.00000
I8 I 0.00284 0.06460 0.32430 1.00000
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