Th4B2Br5
Alexandria ALEXAlex-ID: agm005662494 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_4_spg71
Th2BBr2 Th4BBr6 ThB4
2023-06-21 10:44:28.117686
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662494).
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 agm005662494
data_agm005662494
_cell_length_a 3.77914
_cell_length_b 8.58834
_cell_length_c 10.37208
_cell_angle_alpha 114.45713
_cell_angle_beta 100.49666
_cell_angle_gamma 90.00000
_cell_volume 300.23544
_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
Th1 Th 0.00000 0.30158 0.00000 1.00000
Th2 Th 0.67314 0.67314 0.34629 1.00000
Th3 Th 1.00000 0.69842 1.00000 1.00000
Th4 Th 0.32686 0.32686 0.65371 1.00000
B1 B 0.45542 0.45542 0.91084 1.00000
B2 B 0.54458 0.54458 0.08916 1.00000
Br1 Br 0.83514 0.05385 0.67028 1.00000
Br2 Br 0.83514 0.61643 0.67028 1.00000
Br3 Br 0.16486 0.38357 0.32972 1.00000
Br4 Br 0.16486 0.94615 0.32972 1.00000
Br5 Br 0.50000 0.00000 0.00000 1.00000
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