CsBa4Br8
Alexandria ALEXAlex-ID: agm097490246 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_10_spg166
CsBa2Br5 BaBr2 Ba
2025-06-02 12:36:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097490246).
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 agm097490246
data_agm097490246
_cell_length_a 9.18087
_cell_length_b 9.63597
_cell_length_c 9.71196
_cell_angle_alpha 119.82478
_cell_angle_beta 106.16110
_cell_angle_gamma 89.28473
_cell_volume 707.70435
_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 0.49768 0.91609 0.83509 1.00000
Ba1 Ba 0.03745 0.01471 0.03050 1.00000
Ba2 Ba 0.00770 0.50661 0.01327 1.00000
Ba3 Ba 0.97698 0.50124 0.50536 1.00000
Ba4 Ba 0.97650 0.00563 0.50625 1.00000
Br1 Br 0.81078 0.81306 0.10020 1.00000
Br2 Br 0.81037 0.29060 0.09918 1.00000
Br3 Br 0.79044 0.31436 0.62208 1.00000
Br4 Br 0.80609 0.82288 0.64100 1.00000
Br5 Br 0.18748 0.21225 0.42961 1.00000
Br6 Br 0.18778 0.71006 0.42363 1.00000
Br7 Br 0.20550 0.69468 0.89651 1.00000
Br8 Br 0.20523 0.19782 0.89734 1.00000
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