Cu3WCl9
Alexandria ALEXAlex-ID: agm006006299 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_185_spg9
Cu3Cl4 WCl6 Cu
2023-08-09 16:05:13.721809
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006006299).
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 agm006006299
data_agm006006299
_cell_length_a 8.53984
_cell_length_b 9.55934
_cell_length_c 11.65732
_cell_angle_alpha 70.34019
_cell_angle_beta 68.51321
_cell_angle_gamma 63.46942
_cell_volume 775.00377
_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
Cu1 Cu 0.80591 0.54558 0.58508 1.00000
Cu2 Cu 0.06343 0.04558 0.08508 1.00000
Cu3 Cu 0.96336 0.97973 0.83895 1.00000
Cu4 Cu 0.21796 0.47973 0.33895 1.00000
Cu5 Cu 0.71346 0.18448 0.65117 1.00000
Cu6 Cu 0.45089 0.68448 0.15117 1.00000
W1 W 0.03841 0.50300 0.03295 1.00000
W2 W 0.42565 0.00300 0.53295 1.00000
Cl1 Cl 0.21633 0.20677 0.42066 1.00000
Cl2 Cl 0.15624 0.70677 0.92066 1.00000
Cl3 Cl 0.33042 0.33108 0.02544 1.00000
Cl4 Cl 0.31306 0.83108 0.52544 1.00000
Cl5 Cl 0.20546 0.07983 0.71898 1.00000
Cl6 Cl 0.99573 0.57983 0.21898 1.00000
Cl7 Cl 0.74245 0.69947 0.03003 1.00000
Cl8 Cl 0.52806 0.19947 0.53003 1.00000
Cl9 Cl 0.65348 0.95347 0.35414 1.00000
Cl10 Cl 0.03891 0.45347 0.85414 1.00000
Cl11 Cl 0.60304 0.80211 0.66091 1.00000
Cl12 Cl 0.93394 0.30211 0.16091 1.00000
Cl13 Cl 0.48371 0.43711 0.20194 1.00000
Cl14 Cl 0.87724 0.93711 0.70194 1.00000
Cl15 Cl 0.60621 0.43657 0.65627 1.00000
Cl16 Cl 0.30095 0.93657 0.15627 1.00000
Cl17 Cl 0.85154 0.09830 0.00133 1.00000
Cl18 Cl 0.04883 0.59830 0.50134 1.00000
