Ba(CdBr3)2
Alexandria ALEXAlex-ID: agm005676986 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_714_spg15
CdBr2 BaBr2
2023-07-06 13:12:46.413332
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005676986).
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 agm005676986
data_agm005676986
_cell_length_a 7.69301
_cell_length_b 9.96730
_cell_length_c 9.96731
_cell_angle_alpha 84.14152
_cell_angle_beta 79.06789
_cell_angle_gamma 79.06788
_cell_volume 735.05721
_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
Ba1 Ba 0.25000 0.13365 0.86635 1.00000
Ba2 Ba 0.75000 0.86635 0.13365 1.00000
Cd1 Cd 0.24559 0.62287 0.77101 1.00000
Cd2 Cd 0.25441 0.22899 0.37713 1.00000
Cd3 Cd 0.75441 0.37713 0.22899 1.00000
Cd4 Cd 0.74559 0.77101 0.62287 1.00000
Br1 Br 0.44152 0.73282 0.55321 1.00000
Br2 Br 0.05848 0.44679 0.26718 1.00000
Br3 Br 0.55848 0.26718 0.44679 1.00000
Br4 Br 0.94152 0.55321 0.73282 1.00000
Br5 Br 0.93246 0.85893 0.39703 1.00000
Br6 Br 0.56754 0.60297 0.14107 1.00000
Br7 Br 0.06754 0.14107 0.60297 1.00000
Br8 Br 0.43246 0.39703 0.85893 1.00000
Br9 Br 0.15536 0.81619 0.95124 1.00000
Br10 Br 0.34464 0.04876 0.18381 1.00000
Br11 Br 0.84464 0.18381 0.04876 1.00000
Br12 Br 0.65536 0.95124 0.81619 1.00000
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