Th(SBr2)2
Alexandria ALEXAlex-ID: agm005995583 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_3422_spg2
ThBr4 ThS18 S8Br
2023-10-16 06:52:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995583).
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 agm005995583
data_agm005995583
_cell_length_a 3.72244
_cell_length_b 10.15377
_cell_length_c 11.54593
_cell_angle_alpha 111.40651
_cell_angle_beta 130.36770
_cell_angle_gamma 56.52558
_cell_volume 277.32335
_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 0.28057 0.43886 0.48365 1.00000
S2 S 0.71943 0.56114 0.51635 1.00000
Br1 Br 0.11434 0.94355 0.26325 1.00000
Br2 Br 0.88566 0.05645 0.73675 1.00000
Br3 Br 0.79599 0.72597 0.94253 1.00000
Br4 Br 0.20401 0.27403 0.05747 1.00000
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