TlAg5Br6
Alexandria ALEXAlex-ID: agm006135397 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
Tl2AgBr3 AgBr
2023-08-19 11:16:55.292399
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006135397).
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 agm006135397
data_agm006135397
_cell_length_a 7.32856
_cell_length_b 7.32856
_cell_length_c 7.33026
_cell_angle_alpha 99.37320
_cell_angle_beta 99.37318
_cell_angle_gamma 118.88779
_cell_volume 326.53631
_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 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.88453 0.52594 0.74868 1.00000
Br2 Br 0.47406 0.11547 0.25132 1.00000
Br3 Br 0.75127 0.75127 0.29133 1.00000
Br4 Br 0.24873 0.24873 0.70867 1.00000
Br5 Br 0.52594 0.88453 0.74868 1.00000
Br6 Br 0.11547 0.47406 0.25132 1.00000
Ag1 Ag 0.83903 0.16097 0.50000 1.00000
Ag2 Ag 0.67541 0.32459 1.00000 1.00000
Ag3 Ag 0.50000 0.50000 0.50000 1.00000
Ag4 Ag 0.32459 0.67541 0.00000 1.00000
Ag5 Ag 0.16097 0.83903 0.50000 1.00000
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