Cs2BaCu2Br7
Alexandria ALEXAlex-ID: agm004591007 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D7_13_spg12
CsCu2Br3 CsBa2Br5 Cs3Cu3Br8 BaBr2
2022-06-26 11:44:49.750943
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004591007).
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
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# CIF generated by HEAS from Alexandria entry agm004591007
data_agm004591007
_cell_length_a 5.32493
_cell_length_b 5.32493
_cell_length_c 14.36765
_cell_angle_alpha 79.26091
_cell_angle_beta 79.26091
_cell_angle_gamma 89.98912
_cell_volume 392.99656
_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 0.81864 0.81864 0.36018 1.00000
Cs2 Cs 0.18136 0.18136 0.63982 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.59416 0.59416 0.81155 1.00000
Cu2 Cu 0.40584 0.40584 0.18845 1.00000
Br1 Br 0.50000 0.50000 0.00000 1.00000
Br2 Br 0.31313 0.31313 0.37169 1.00000
Br3 Br 0.68687 0.68687 0.62831 1.00000
Br4 Br 0.91560 0.41545 0.16826 1.00000
Br5 Br 0.41545 0.91560 0.16826 1.00000
Br6 Br 0.58455 0.08440 0.83174 1.00000
Br7 Br 0.08440 0.58455 0.83174 1.00000
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