K2H2Br2O
Alexandria ALEXAlex-ID: agm004544366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_280_spg12
KBr H2O
2022-06-22 03:58:27.282884
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004544366).
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 agm004544366
data_agm004544366
_cell_length_a 4.27473
_cell_length_b 6.78075
_cell_length_c 8.13841
_cell_angle_alpha 53.11856
_cell_angle_beta 90.00038
_cell_angle_gamma 65.20364
_cell_volume 160.67336
_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 0.50013 0.99979 0.74515 1.00000
K2 K 0.49987 0.00021 0.25485 1.00000
H1 H 0.79158 0.20474 0.89756 1.00000
H2 H 0.20842 0.79526 0.10244 1.00000
Br1 Br 0.72655 0.40741 0.29638 1.00000
Br2 Br 0.27345 0.59259 0.70362 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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