Cs3NaCu2Cl9
Alexandria ALEXAlex-ID: agm004678317 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_0_spg164
Cs2CuCl4 CsCl3 CsCuCl3 NaCl
2022-07-01 05:36:48.428339
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004678317).
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 agm004678317
data_agm004678317
_cell_length_a 7.22565
_cell_length_b 7.22565
_cell_length_c 8.93942
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 404.19715
_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
Cs1 Cs 0.33333 0.66667 0.66059 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Cs3 Cs 0.66667 0.33333 0.33941 1.00000
Na1 Na 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.33333 0.66667 0.15928 1.00000
Cu2 Cu 0.66667 0.33333 0.84072 1.00000
Cl1 Cl 0.82294 0.17706 0.69198 1.00000
Cl2 Cl 0.82294 0.64588 0.69198 1.00000
Cl3 Cl 0.35412 0.17706 0.69198 1.00000
Cl4 Cl 0.64588 0.82294 0.30802 1.00000
Cl5 Cl 0.17706 0.35412 0.30802 1.00000
Cl6 Cl 0.17706 0.82294 0.30802 1.00000
Cl7 Cl 0.50000 0.00000 0.00000 1.00000
Cl8 Cl 0.00000 0.50000 0.00000 1.00000
Cl9 Cl 0.50000 0.50000 0.00000 1.00000
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