K(AlBr4)2
Alexandria ALEXAlex-ID: agm046586752 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_218_spg12
KAlBr4 AlBr3 Br
2024-12-24 03:27:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046586752).
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 agm046586752
data_agm046586752
_cell_length_a 8.53322
_cell_length_b 8.53322
_cell_length_c 6.96100
_cell_angle_alpha 79.39127
_cell_angle_beta 100.60873
_cell_angle_gamma 94.06229
_cell_volume 489.33352
_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
K1 K 0.17608 0.17608 0.00000 1.00000
Al1 Al 0.20511 0.77345 0.56936 1.00000
Al2 Al 0.77345 0.20511 0.43064 1.00000
Br1 Br 0.72828 0.94174 0.35169 1.00000
Br2 Br 0.94174 0.72828 0.64831 1.00000
Br3 Br 0.19307 0.79038 0.23296 1.00000
Br4 Br 0.79038 0.19307 0.76704 1.00000
Br5 Br 0.00105 0.32361 0.32479 1.00000
Br6 Br 0.32361 0.00105 0.67521 1.00000
Br7 Br 0.32052 0.54491 0.75834 1.00000
Br8 Br 0.54491 0.32052 0.24166 1.00000
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