K4Br3O4
Alexandria ALEXAlex-ID: agm005706594 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_113_spg71
K4BrO12 KBr
2023-06-29 21:49:53.334742
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706594).
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 agm005706594
data_agm005706594
_cell_length_a 4.81267
_cell_length_b 8.08782
_cell_length_c 9.43526
_cell_angle_alpha 115.37836
_cell_angle_beta 104.77574
_cell_angle_gamma 90.00000
_cell_volume 318.32302
_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 0.23236 0.73236 0.46471 1.00000
K2 K 0.76764 0.26764 0.53529 1.00000
K3 K 0.50000 0.76942 0.00000 1.00000
K4 K 0.50000 0.23058 1.00000 1.00000
Br1 Br 0.12429 0.12429 0.24858 1.00000
Br2 Br 0.87571 0.87571 0.75142 1.00000
Br3 Br 0.00000 0.50000 0.00000 1.00000
O1 O 0.34110 0.26121 0.68219 1.00000
O2 O 0.65890 0.57902 0.31781 1.00000
O3 O 0.65890 0.73879 0.31781 1.00000
O4 O 0.34110 0.42098 0.68219 1.00000
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