K2NaBiCl6
Alexandria ALEXAlex-ID: agm081574497 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1695_spg1
K2NaBiCl6
2025-03-16 08:24:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm081574497).
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 agm081574497
data_agm081574497
_cell_length_a 7.83307
_cell_length_b 7.83307
_cell_length_c 7.83307
_cell_angle_alpha 58.31035
_cell_angle_beta 58.31035
_cell_angle_gamma 58.31035
_cell_volume 326.69488
_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 0.54556 0.54556 0.54556 1.00000
K2 K 0.75193 0.75193 0.75193 1.00000
Na1 Na 0.25488 0.25488 0.25488 1.00000
Bi1 Bi 0.05328 0.05328 0.05328 1.00000
Cl1 Cl 0.87319 0.41211 0.14982 1.00000
Cl2 Cl 0.41211 0.14982 0.87319 1.00000
Cl3 Cl 0.14982 0.87319 0.41211 1.00000
Cl4 Cl 0.97361 0.30377 0.67050 1.00000
Cl5 Cl 0.30377 0.67050 0.97361 1.00000
Cl6 Cl 0.67050 0.97361 0.30377 1.00000
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