Th(S3Br)2
Alexandria ALEXAlex-ID: agm005774820 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3189_spg12
Th(SBr)2 ThBr4 ThS18
2023-07-09 16:07:20.173048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774820).
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 agm005774820
data_agm005774820
_cell_length_a 4.80729
_cell_length_b 8.20217
_cell_length_c 8.26150
_cell_angle_alpha 120.46116
_cell_angle_beta 94.12469
_cell_angle_gamma 93.86238
_cell_volume 278.01302
_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 0.00000 0.00000 1.00000
S1 S 0.06482 0.43523 0.20945 1.00000
S2 S 0.93518 0.56477 0.79055 1.00000
S3 S 0.68857 0.66548 0.66509 1.00000
S4 S 0.06479 0.20582 0.43181 1.00000
S5 S 0.93521 0.79418 0.56819 1.00000
S6 S 0.31143 0.33452 0.33491 1.00000
Br1 Br 0.50052 0.87022 0.12585 1.00000
Br2 Br 0.49948 0.12978 0.87415 1.00000
Get direct link