WBr2Cl3
Alexandria ALEXAlex-ID: agm071401414 · Space group: P4_32_12 (#96)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_644_spg212
WBrCl3 WBr6 WCl6
2024-10-05 08:04:33.692755
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071401414).
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 agm071401414
data_agm071401414
_cell_length_a 12.45690
_cell_length_b 12.45690
_cell_length_c 12.52033
_cell_angle_alpha 89.92306
_cell_angle_beta 89.92306
_cell_angle_gamma 89.94068
_cell_volume 1942.82881
_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
W1 W 0.87469 0.12531 0.00000 1.00000
W2 W 0.62642 0.62573 0.24976 1.00000
W3 W 0.12512 0.87488 0.50000 1.00000
W4 W 0.37427 0.37358 0.75024 1.00000
Br1 Br 0.99059 0.24105 0.11191 1.00000
Br2 Br 0.51069 0.74250 0.13813 1.00000
Br3 Br 0.00695 0.75690 0.60776 1.00000
Br4 Br 0.49105 0.25801 0.63857 1.00000
Br5 Br 0.74199 0.50895 0.36143 1.00000
Br6 Br 0.75895 0.00941 0.88809 1.00000
Br7 Br 0.24310 0.99305 0.39224 1.00000
Br8 Br 0.25750 0.48931 0.86187 1.00000
Cl1 Cl 0.87586 0.99884 0.12832 1.00000
Cl2 Cl 0.62743 0.50113 0.11995 1.00000
Cl3 Cl 0.12124 0.99869 0.63049 1.00000
Cl4 Cl 0.37794 0.50127 0.62314 1.00000
Cl5 Cl 0.74701 0.25299 0.00000 1.00000
Cl6 Cl 0.24594 0.24683 0.74771 1.00000
Cl7 Cl 0.75317 0.75406 0.25229 1.00000
Cl8 Cl 0.25282 0.74718 0.50000 1.00000
Cl9 Cl 0.00116 0.12414 0.87168 1.00000
Cl10 Cl 0.00131 0.87876 0.36951 1.00000
Cl11 Cl 0.49887 0.37257 0.88005 1.00000
Cl12 Cl 0.49873 0.62206 0.37686 1.00000
