KWCl6
Alexandria ALEXAlex-ID: agm014949397 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_646_spg66
KWCl6
2024-12-08 08:21:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014949397).
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
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# CIF generated by HEAS from Alexandria entry agm014949397
data_agm014949397
_cell_length_a 6.86175
_cell_length_b 6.86143
_cell_length_c 10.78106
_cell_angle_alpha 89.54104
_cell_angle_beta 89.52642
_cell_angle_gamma 88.01162
_cell_volume 507.24999
_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
K1 K 0.47574 0.52436 0.25001 1.00000
K2 K 0.52434 0.47553 0.74999 1.00000
W1 W 0.00001 0.50006 0.50000 1.00000
W2 W 0.49997 0.99996 0.00000 1.00000
Cl1 Cl 0.16916 0.77857 0.45144 1.00000
Cl2 Cl 0.77850 0.16898 0.95128 1.00000
Cl3 Cl 0.03388 0.56348 0.71309 1.00000
Cl4 Cl 0.56356 0.03393 0.21307 1.00000
Cl5 Cl 0.83089 0.22152 0.54857 1.00000
Cl6 Cl 0.22148 0.83089 0.04871 1.00000
Cl7 Cl 0.29669 0.31301 0.50110 1.00000
Cl8 Cl 0.31303 0.29670 0.00120 1.00000
Cl9 Cl 0.96612 0.43665 0.28690 1.00000
Cl10 Cl 0.43634 0.96604 0.78693 1.00000
Cl11 Cl 0.70332 0.68708 0.49890 1.00000
Cl12 Cl 0.68697 0.70324 0.99882 1.00000
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