Tl7Se3Br
Alexandria ALEXAlex-ID: agm005961802 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_206_spg12
Tl2Se TlBr
2023-08-12 21:15:37.206208
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961802).
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 agm005961802
data_agm005961802
_cell_length_a 7.49228
_cell_length_b 7.19819
_cell_length_c 7.19819
_cell_angle_alpha 97.69748
_cell_angle_beta 94.07698
_cell_angle_gamma 94.07698
_cell_volume 382.45518
_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
Tl1 Tl 0.18555 0.17171 0.17171 1.00000
Tl2 Tl 0.30322 0.03330 0.60794 1.00000
Tl3 Tl 0.69678 0.39206 0.96670 1.00000
Tl4 Tl 0.30322 0.60794 0.03330 1.00000
Tl5 Tl 0.00000 0.50000 0.50000 1.00000
Tl6 Tl 0.69678 0.96670 0.39206 1.00000
Tl7 Tl 0.81445 0.82829 0.82829 1.00000
Se1 Se 1.00000 0.78752 0.21248 1.00000
Se2 Se 0.50000 0.00000 0.00000 1.00000
Se3 Se 0.00000 0.21248 0.78752 1.00000
Br1 Br 0.50000 0.50000 0.50000 1.00000
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