YbWClO4
Alexandria ALEXAlex-ID: agm005227341 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_655_spg12
YbWO4 Cl2O WCl6 YbCl2
2023-05-06 22:12:31.813849
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227341).
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 agm005227341
data_agm005227341
_cell_length_a 6.23048
_cell_length_b 7.38619
_cell_length_c 7.15111
_cell_angle_alpha 94.41035
_cell_angle_beta 102.10218
_cell_angle_gamma 120.90491
_cell_volume 269.32594
_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
Yb1 Yb 0.51382 0.78017 0.85063 1.00000
Yb2 Yb 0.48618 0.21983 0.14937 1.00000
W1 W 0.27187 0.64253 0.26093 1.00000
W2 W 0.72813 0.35747 0.73907 1.00000
Cl1 Cl 0.96877 0.97926 0.18578 1.00000
Cl2 Cl 0.03123 0.02074 0.81422 1.00000
O1 O 0.39378 0.74390 0.52254 1.00000
O2 O 0.60622 0.25610 0.47746 1.00000
O3 O 0.08243 0.52105 0.80816 1.00000
O4 O 0.91757 0.47895 0.19184 1.00000
O5 O 0.60068 0.51619 0.80542 1.00000
O6 O 0.39932 0.48381 0.19458 1.00000
O7 O 0.40267 0.87098 0.13692 1.00000
O8 O 0.59733 0.12902 0.86308 1.00000
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