K3HIBr
Alexandria ALEXAlex-ID: agm005030002 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_486_spg12
KH KBr KI
2022-07-05 20:30:14.978390
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005030002).
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 agm005030002
data_agm005030002
_cell_length_a 5.29675
_cell_length_b 9.53993
_cell_length_c 9.26630
_cell_angle_alpha 103.99885
_cell_angle_beta 90.00000
_cell_angle_gamma 106.11759
_cell_volume 435.33428
_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 0.84951 0.69903 0.18891 1.00000
K2 K 0.84484 0.68967 0.66016 1.00000
K3 K 0.50120 0.00241 0.26864 1.00000
K4 K 0.15516 0.31033 0.33984 1.00000
K5 K 0.49880 0.99759 0.73136 1.00000
K6 K 0.15049 0.30097 0.81109 1.00000
H1 H 0.00180 0.00359 0.27148 1.00000
H2 H 0.99820 0.99641 0.72852 1.00000
I1 I 0.34972 0.69944 0.92505 1.00000
I2 I 0.65028 0.30056 0.07495 1.00000
Br1 Br 0.65384 0.30768 0.57531 1.00000
Br2 Br 0.34616 0.69232 0.42469 1.00000
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