K6BiI2
Alexandria ALEXAlex-ID: agm097579880 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_4336_spg1
K3Bi K KI
2025-04-07 01:30:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097579880).
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 agm097579880
data_agm097579880
_cell_length_a 6.16983
_cell_length_b 7.31436
_cell_length_c 10.69161
_cell_angle_alpha 89.39319
_cell_angle_beta 89.10786
_cell_angle_gamma 89.42067
_cell_volume 482.38562
_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 0.27800 0.60537 0.00484 1.00000
K2 K 0.77252 0.60903 0.45425 1.00000
K3 K 0.78005 0.29558 0.16992 1.00000
K4 K 0.27760 0.35377 0.63814 1.00000
K5 K 0.27676 0.95051 0.32673 1.00000
K6 K 0.77851 0.94212 0.83355 1.00000
Bi1 Bi 0.27571 0.44453 0.31405 1.00000
I1 I 0.77706 0.43109 0.82058 1.00000
I2 I 0.28379 0.86801 0.68794 1.00000
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