BaBBrF4
Alexandria ALEXAlex-ID: agm005047985 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_173_spg12
BaB2F8 BaBr2
2022-07-15 08:17:00.689075
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005047985).
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 agm005047985
data_agm005047985
_cell_length_a 6.60890
_cell_length_b 6.60890
_cell_length_c 7.29612
_cell_angle_alpha 79.31337
_cell_angle_beta 79.31337
_cell_angle_gamma 69.81901
_cell_volume 291.36435
_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 0.22680 0.22680 0.82313 1.00000
Ba2 Ba 0.77320 0.77320 0.17687 1.00000
B1 B 0.61813 0.61813 0.75281 1.00000
B2 B 0.38187 0.38187 0.24719 1.00000
Br1 Br 0.05323 0.05323 0.23765 1.00000
Br2 Br 0.94677 0.94677 0.76235 1.00000
F1 F 0.31842 0.31842 0.43886 1.00000
F2 F 0.68158 0.68158 0.56114 1.00000
F3 F 0.19390 0.49780 0.15465 1.00000
F4 F 0.51338 0.51338 0.23130 1.00000
F5 F 0.50220 0.80610 0.84535 1.00000
F6 F 0.49780 0.19390 0.15465 1.00000
F7 F 0.48662 0.48662 0.76870 1.00000
F8 F 0.80610 0.50220 0.84535 1.00000
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