W3Br7Cl
Alexandria ALEXAlex-ID: agm005990078 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_240_spg8
WBrCl3 WBr6 WBr2
2023-08-11 21:09:54.310888
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990078).
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 agm005990078
data_agm005990078
_cell_length_a 6.99476
_cell_length_b 7.00065
_cell_length_c 8.08258
_cell_angle_alpha 78.95438
_cell_angle_beta 64.36063
_cell_angle_gamma 60.02786
_cell_volume 308.94506
_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 0.03354 0.31955 0.61338 1.00000
W2 W 0.63273 0.72036 0.61314 1.00000
W3 W 0.03377 0.72036 0.61314 1.00000
Br1 Br 0.32709 0.91330 0.43252 1.00000
Br2 Br 0.30059 0.59007 0.80875 1.00000
Br3 Br 0.86339 0.90400 0.36922 1.00000
Br4 Br 0.30086 0.09647 0.80898 1.00000
Br5 Br 0.79370 0.09647 0.80898 1.00000
Br6 Br 0.35487 0.41288 0.37087 1.00000
Br7 Br 0.86138 0.41288 0.37087 1.00000
Cl1 Cl 0.77242 0.59620 0.85895 1.00000
Get direct link