BaBr4
Alexandria ALEXAlex-ID: agm010159934 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_1804_spg15
BaBr2 Br
2024-03-10 03:28:26.960185
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010159934).
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 agm010159934
data_agm010159934
_cell_length_a 6.36415
_cell_length_b 6.36415
_cell_length_c 10.00822
_cell_angle_alpha 75.54621
_cell_angle_beta 75.54621
_cell_angle_gamma 97.89914
_cell_volume 371.38025
_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 0.63561 0.36439 0.25000 1.00000
Ba2 Ba 0.36439 0.63561 0.75000 1.00000
Br1 Br 0.21466 0.51193 0.11715 1.00000
Br2 Br 0.48807 0.78534 0.38285 1.00000
Br3 Br 0.78534 0.48807 0.88285 1.00000
Br4 Br 0.51193 0.21466 0.61715 1.00000
Br5 Br 0.06269 0.15394 0.38655 1.00000
Br6 Br 0.84606 0.93731 0.11345 1.00000
Br7 Br 0.93731 0.84606 0.61345 1.00000
Br8 Br 0.15394 0.06269 0.88655 1.00000
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