K3IBr2
Alexandria ALEXAlex-ID: agm032931802 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
KI KBr
2025-01-21 00:44:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032931802).
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 agm032931802
data_agm032931802
_cell_length_a 16.03276
_cell_length_b 15.28682
_cell_length_c 8.40244
_cell_angle_alpha 79.40395
_cell_angle_beta 69.58903
_cell_angle_gamma 31.00701
_cell_volume 965.62267
_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 0.67005 0.16883 0.81703 1.00000
K2 K 0.16883 0.67005 0.34409 1.00000
K3 K 0.57995 0.08117 0.43297 1.00000
K4 K 0.08117 0.57995 0.90591 1.00000
K5 K 0.51205 0.98795 0.98795 1.00000
K6 K 0.98795 0.51205 0.51205 1.00000
K7 K 0.90591 0.43297 0.08117 1.00000
K8 K 0.43297 0.90591 0.57995 1.00000
K9 K 0.34409 0.81703 0.16883 1.00000
K10 K 0.81703 0.34409 0.67005 1.00000
K11 K 0.73795 0.26205 0.26205 1.00000
K12 K 0.26205 0.73795 0.73795 1.00000
I1 I 0.91634 0.91634 0.08366 1.00000
I2 I 0.33366 0.33366 0.16634 1.00000
I3 I 0.16634 0.16634 0.33366 1.00000
I4 I 0.08366 0.08366 0.91634 1.00000
Br1 Br 0.00090 0.00090 0.49910 1.00000
Br2 Br 0.41631 0.41631 0.58369 1.00000
Br3 Br 0.83369 0.83369 0.66631 1.00000
Br4 Br 0.24910 0.24910 0.75090 1.00000
Br5 Br 0.75090 0.75090 0.24910 1.00000
Br6 Br 0.66631 0.66631 0.83369 1.00000
Br7 Br 0.58369 0.58369 0.41631 1.00000
Br8 Br 0.49910 0.49910 0.00090 1.00000
