CsReW2Se4Cl3
Alexandria ALEXAlex-ID: agm011187409 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_5_spg9
CsWCl6 CsRe3(Se2Cl)2 Cs2WCl6 WSe2 Re
2025-03-13 17:58:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011187409).
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 agm011187409
data_agm011187409
_cell_length_a 10.03474
_cell_length_b 10.03474
_cell_length_c 16.39577
_cell_angle_alpha 88.53234
_cell_angle_beta 91.46766
_cell_angle_gamma 60.36146
_cell_volume 1433.11302
_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 0.99655 0.97167 0.48366 1.00000
Cs2 Cs 0.02833 0.00345 0.98366 1.00000
Cs3 Cs 0.32768 0.33120 0.30280 1.00000
Cs4 Cs 0.66880 0.67232 0.80280 1.00000
Re1 Re 0.81188 0.65593 0.30746 1.00000
Re2 Re 0.34407 0.18812 0.80746 1.00000
Re3 Re 0.31819 0.47743 0.68951 1.00000
Re4 Re 0.52257 0.68181 0.18951 1.00000
W1 W 0.65159 0.51089 0.32632 1.00000
W2 W 0.50872 0.83043 0.32555 1.00000
W3 W 0.48911 0.34841 0.82632 1.00000
W4 W 0.16957 0.49128 0.82555 1.00000
W5 W 0.17342 0.31373 0.66806 1.00000
W6 W 0.49240 0.17184 0.66964 1.00000
W7 W 0.68627 0.82658 0.16806 1.00000
W8 W 0.82816 0.50760 0.16964 1.00000
Se1 Se 0.68296 0.65844 0.44246 1.00000
Se2 Se 0.34156 0.31704 0.94246 1.00000
Se3 Se 0.32059 0.35285 0.55454 1.00000
Se4 Se 0.64715 0.67941 0.05454 1.00000
Se5 Se 0.94292 0.35989 0.30925 1.00000
Se6 Se 0.36017 0.68789 0.31156 1.00000
Se7 Se 0.68424 0.94990 0.30579 1.00000
Se8 Se 0.31211 0.63983 0.81156 1.00000
Se9 Se 0.64011 0.05708 0.80925 1.00000
Se10 Se 0.05010 0.31576 0.80579 1.00000
Se11 Se 0.02333 0.60545 0.68588 1.00000
Se12 Se 0.61308 0.34505 0.68977 1.00000
Se13 Se 0.34872 0.02447 0.68787 1.00000
Se14 Se 0.65495 0.38692 0.18977 1.00000
Se15 Se 0.39455 0.97667 0.18588 1.00000
Se16 Se 0.97553 0.65128 0.18787 1.00000
Cl1 Cl 0.02137 0.63735 0.39581 1.00000
Cl2 Cl 0.63558 0.32604 0.41521 1.00000
Cl3 Cl 0.32435 0.01609 0.41158 1.00000
Cl4 Cl 0.67396 0.36442 0.91521 1.00000
Cl5 Cl 0.36265 0.97863 0.89581 1.00000
Cl6 Cl 0.98391 0.67565 0.91158 1.00000
Cl7 Cl 0.99915 0.28992 0.57791 1.00000
Cl8 Cl 0.30331 0.68820 0.60566 1.00000
Cl9 Cl 0.67125 0.98760 0.58346 1.00000
Cl10 Cl 0.31180 0.69669 0.10566 1.00000
Cl11 Cl 0.71008 0.00085 0.07791 1.00000
Cl12 Cl 0.01240 0.32875 0.08346 1.00000
