Tl3BiF6
Alexandria ALEXAlex-ID: agm080749662 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2879_spg1
Tl3BiF6
2025-03-19 14:20:34.188132
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080749662).
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 agm080749662
data_agm080749662
_cell_length_a 7.12731
_cell_length_b 9.14400
_cell_length_c 14.44567
_cell_angle_alpha 88.63723
_cell_angle_beta 87.06010
_cell_angle_gamma 91.97083
_cell_volume 939.35138
_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 0.02611 0.33664 0.33165 1.00000
Tl2 Tl 0.57707 0.82819 0.65839 1.00000
Tl3 Tl 0.08728 0.18625 0.82386 1.00000
Tl4 Tl 0.54333 0.65479 0.16867 1.00000
Tl5 Tl 0.44833 0.20180 0.15604 1.00000
Tl6 Tl 0.96136 0.78530 0.34931 1.00000
Tl7 Tl 0.99114 0.73221 0.83952 1.00000
Tl8 Tl 0.59208 0.28215 0.65254 1.00000
Tl9 Tl 0.48612 0.04319 0.41013 1.00000
Tl10 Tl 0.55263 0.45816 0.91486 1.00000
Tl11 Tl 0.96500 0.96127 0.07915 1.00000
Tl12 Tl 0.02314 0.55523 0.59692 1.00000
Bi1 Bi 0.47331 0.50962 0.43825 1.00000
Bi2 Bi 0.03387 0.05289 0.56378 1.00000
Bi3 Bi 0.51466 0.96727 0.92592 1.00000
Bi4 Bi 0.00122 0.47350 0.06608 1.00000
F1 F 0.16379 0.57324 0.42699 1.00000
F2 F 0.32374 0.95315 0.56250 1.00000
F3 F 0.81717 0.05261 0.92787 1.00000
F4 F 0.68517 0.41025 0.08214 1.00000
F5 F 0.42086 0.40814 0.29620 1.00000
F6 F 0.95669 0.56499 0.20777 1.00000
F7 F 0.98245 0.95599 0.70529 1.00000
F8 F 0.49330 0.06152 0.78188 1.00000
F9 F 0.36053 0.28553 0.49579 1.00000
F10 F 0.42269 0.18943 0.97180 1.00000
F11 F 0.88593 0.69184 0.02504 1.00000
F12 F 0.93004 0.82968 0.53043 1.00000
F13 F 0.09485 0.05529 0.40145 1.00000
F14 F 0.41360 0.57613 0.58592 1.00000
F15 F 0.56217 0.92903 0.08336 1.00000
F16 F 0.95725 0.43075 0.91079 1.00000
F17 F 0.71815 0.07821 0.54893 1.00000
F18 F 0.30772 0.55754 0.04295 1.00000
F19 F 0.76242 0.43988 0.47876 1.00000
F20 F 0.19465 0.91442 0.93450 1.00000
F21 F 0.97367 0.26871 0.65285 1.00000
F22 F 0.62092 0.75536 0.85554 1.00000
F23 F 0.08537 0.25779 0.13983 1.00000
F24 F 0.59019 0.73204 0.37637 1.00000
