Te2S3Br
Alexandria ALEXAlex-ID: agm005691604 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_3011_spg2
TeS7Br2 Te2Br Te
2023-08-25 04:39:07.632765
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691604).
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 agm005691604
data_agm005691604
_cell_length_a 7.13566
_cell_length_b 10.87073
_cell_length_c 7.25830
_cell_angle_alpha 127.48559
_cell_angle_beta 73.96355
_cell_angle_gamma 119.94371
_cell_volume 386.81810
_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
Te1 Te 0.78736 0.22213 0.07220 1.00000
Te2 Te 0.21264 0.77787 0.92780 1.00000
Te3 Te 0.55004 0.21668 0.63017 1.00000
Te4 Te 0.44996 0.78332 0.36983 1.00000
S1 S 0.04785 0.47382 0.59259 1.00000
S2 S 0.75392 0.03589 0.39509 1.00000
S3 S 0.54712 0.81664 0.70926 1.00000
S4 S 0.45288 0.18336 0.29074 1.00000
S5 S 0.24608 0.96411 0.60491 1.00000
S6 S 0.95215 0.52618 0.40741 1.00000
Br1 Br 0.78307 0.65960 0.15822 1.00000
Br2 Br 0.21693 0.34040 0.84178 1.00000
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