KSbBrF3
Alexandria ALEXAlex-ID: agm002147677 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_23_spg2
KSbBrF3
2018-06-12 14:56:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002147677).
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 agm002147677
data_agm002147677
_cell_length_a 4.45985
_cell_length_b 7.54123
_cell_length_c 8.94532
_cell_angle_alpha 109.09584
_cell_angle_beta 98.99699
_cell_angle_gamma 104.32656
_cell_volume 266.04356
_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
Sb1 Sb 0.31696 0.16760 0.20833 1.00000
Sb2 Sb 0.68304 0.83240 0.79167 1.00000
K1 K 0.97370 0.30050 0.63603 1.00000
K2 K 0.02630 0.69950 0.36397 1.00000
Br1 Br 0.43940 0.77376 0.07975 1.00000
Br2 Br 0.56060 0.22624 0.92025 1.00000
F1 F 0.59573 0.53923 0.68550 1.00000
F2 F 0.70444 0.88198 0.58399 1.00000
F3 F 0.29556 0.11802 0.41601 1.00000
F4 F 0.40427 0.46077 0.31450 1.00000
F5 F 0.21114 0.74886 0.69559 1.00000
F6 F 0.78886 0.25114 0.30441 1.00000
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