Na2CdBiI6
Alexandria ALEXAlex-ID: agm004958331 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
CdI2 NaI Bi BiI3
2022-07-27 04:04:18.621111
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004958331).
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 agm004958331
data_agm004958331
_cell_length_a 8.00008
_cell_length_b 8.02027
_cell_length_c 8.71005
_cell_angle_alpha 62.66757
_cell_angle_beta 62.51568
_cell_angle_gamma 59.88783
_cell_volume 409.57864
_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
Na1 Na 0.51523 0.51626 0.45196 1.00000
Na2 Na 0.01269 0.01119 0.96528 1.00000
Cd1 Cd 0.82256 0.82252 0.53253 1.00000
Bi1 Bi 0.32630 0.32591 0.02110 1.00000
I1 I 0.58819 0.20909 0.25921 1.00000
I2 I 0.20421 0.94410 0.26187 1.00000
I3 I 0.94122 0.59061 0.25729 1.00000
I4 I 0.43894 0.71255 0.75527 1.00000
I5 I 0.71610 0.09546 0.75545 1.00000
I6 I 0.09615 0.43390 0.75522 1.00000
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