CsNa(TlBr2)2
Alexandria ALEXAlex-ID: agm004775868 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_343_spg10
NaBr CsBr TlBr
2022-07-17 08:05:45.177735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004775868).
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 agm004775868
data_agm004775868
_cell_length_a 4.80672
_cell_length_b 8.26402
_cell_length_c 8.34350
_cell_angle_alpha 70.48795
_cell_angle_beta 89.99971
_cell_angle_gamma 89.99967
_cell_volume 312.39378
_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
Cs1 Cs 0.50000 0.50000 1.00000 1.00000
Na1 Na 0.00000 0.49999 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 1.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Br1 Br 0.00000 0.74455 0.71638 1.00000
Br2 Br 1.00000 0.25545 0.28362 1.00000
Br3 Br 0.50000 0.74549 0.26754 1.00000
Br4 Br 0.50000 0.25451 0.73246 1.00000
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