LiLu2W2(ClO4)2
Alexandria ALEXAlex-ID: agm005227068 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2E8_22_spg1
WO3 Lu2WO6 WCl6 LiCl WO2
2023-05-07 10:32:21.347902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227068).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005227068
data_agm005227068
_cell_length_a 5.95778
_cell_length_b 6.85980
_cell_length_c 7.10633
_cell_angle_alpha 70.74124
_cell_angle_beta 62.68187
_cell_angle_gamma 79.10156
_cell_volume 243.35241
_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
Li1 Li 0.13410 0.57162 0.74112 1.00000
Lu1 Lu 0.67547 0.20271 0.77137 1.00000
Lu2 Lu 0.32399 0.79884 0.21797 1.00000
W1 W 0.61027 0.78324 0.64846 1.00000
W2 W 0.39998 0.19692 0.35306 1.00000
Cl1 Cl 0.12088 0.78637 0.95115 1.00000
Cl2 Cl 0.88867 0.26978 0.00445 1.00000
O1 O 0.52580 0.51110 0.69685 1.00000
O2 O 0.42209 0.47566 0.28567 1.00000
O3 O 0.57055 0.11947 0.54735 1.00000
O4 O 0.47313 0.87439 0.41409 1.00000
O5 O 0.07132 0.18275 0.54524 1.00000
O6 O 0.96823 0.73655 0.50777 1.00000
O7 O 0.62788 0.86056 0.88055 1.00000
O8 O 0.37514 0.14855 0.11491 1.00000
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