CsTl5Br7
Alexandria ALEXAlex-ID: agm006073365 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C7_26_spg63
Cs2TlBr5 TlBr
2023-08-09 11:45:32.001596
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006073365).
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 agm006073365
data_agm006073365
_cell_length_a 4.76443
_cell_length_b 8.05852
_cell_length_c 27.78208
_cell_angle_alpha 89.94594
_cell_angle_beta 90.00000
_cell_angle_gamma 107.19437
_cell_volume 1018.99858
_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 0.80264 0.60527 0.24981 1.00000
Cs2 Cs 0.19802 0.39604 0.75025 1.00000
Tl1 Tl 0.00032 0.00064 0.99993 1.00000
Tl2 Tl 0.72059 0.44118 0.92643 1.00000
Tl3 Tl 0.28000 0.56000 0.07349 1.00000
Tl4 Tl 0.54645 0.09289 0.35297 1.00000
Tl5 Tl 0.45396 0.90791 0.64714 1.00000
Tl6 Tl 0.00026 0.00052 0.50013 1.00000
Tl7 Tl 0.28043 0.56086 0.42648 1.00000
Tl8 Tl 0.72001 0.44001 0.57353 1.00000
Tl9 Tl 0.45473 0.90946 0.85283 1.00000
Tl10 Tl 0.54595 0.09190 0.14717 1.00000
Br1 Br 0.48466 0.96932 0.25019 1.00000
Br2 Br 0.51595 0.03191 0.74992 1.00000
Br3 Br 0.63609 0.27218 0.03961 1.00000
Br4 Br 0.36442 0.72883 0.96028 1.00000
Br5 Br 0.36403 0.72807 0.53962 1.00000
Br6 Br 0.63639 0.27279 0.46034 1.00000
Br7 Br 0.18010 0.36019 0.17173 1.00000
Br8 Br 0.82087 0.64173 0.82828 1.00000
Br9 Br 0.81980 0.63960 0.67171 1.00000
Br10 Br 0.18047 0.36094 0.32826 1.00000
Br11 Br 0.91070 0.82140 0.11152 1.00000
Br12 Br 0.08999 0.17997 0.88826 1.00000
Br13 Br 0.08924 0.17848 0.61160 1.00000
Br14 Br 0.91136 0.82272 0.38852 1.00000
