CsTl2BiF6
Alexandria ALEXAlex-ID: agm078552378 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_732_spg1
Cs2TlBiF6 Tl3BiF6
2025-01-09 10:33:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078552378).
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 agm078552378
data_agm078552378
_cell_length_a 8.07227
_cell_length_b 8.07227
_cell_length_c 8.07227
_cell_angle_alpha 50.50706
_cell_angle_beta 50.50706
_cell_angle_gamma 50.50706
_cell_volume 288.60875
_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 0.98973 0.98973 0.98973 1.00000
Tl1 Tl 0.50952 0.50952 0.50952 1.00000
Tl2 Tl 0.79956 0.79956 0.79956 1.00000
Bi1 Bi 0.17933 0.17933 0.17933 1.00000
F1 F 0.56560 0.93985 0.15453 1.00000
F2 F 0.93985 0.15453 0.56560 1.00000
F3 F 0.15453 0.56560 0.93985 1.00000
F4 F 0.33076 0.16090 0.84151 1.00000
F5 F 0.16090 0.84151 0.33076 1.00000
F6 F 0.84151 0.33076 0.16090 1.00000
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