K3IBr2
Alexandria ALEXAlex-ID: agm020985494 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1839_spg74
KI KBr
2025-01-22 16:58:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020985494).
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 agm020985494
data_agm020985494
_cell_length_a 8.41968
_cell_length_b 8.41968
_cell_length_c 8.32353
_cell_angle_alpha 80.40971
_cell_angle_beta 99.59029
_cell_angle_gamma 60.27734
_cell_volume 483.39976
_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 0.14313 0.67854 0.49994 1.00000
K2 K 0.32146 0.85687 0.99994 1.00000
K3 K 0.50000 0.00000 0.50000 1.00000
K4 K 0.85687 0.32146 0.50006 1.00000
K5 K 0.00000 0.50000 0.00000 1.00000
K6 K 0.67854 0.14313 0.00006 1.00000
I1 I 0.57894 0.57894 0.75000 1.00000
I2 I 0.42106 0.42106 0.25000 1.00000
Br1 Br 0.91611 0.91611 0.75000 1.00000
Br2 Br 0.25202 0.25202 0.75000 1.00000
Br3 Br 0.08389 0.08389 0.25000 1.00000
Br4 Br 0.74798 0.74798 0.25000 1.00000
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