LiLu2W2(ClO4)2
Alexandria ALEXAlex-ID: agm005286972 · 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_23_spg1
WO3 Lu2WO6 WCl6 LiCl WO2
2023-05-07 13:40:17.918671
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286972).
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 agm005286972
data_agm005286972
_cell_length_a 5.79371
_cell_length_b 6.75075
_cell_length_c 7.25539
_cell_angle_alpha 77.16091
_cell_angle_beta 87.16040
_cell_angle_gamma 68.66354
_cell_volume 257.56060
_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 0.05383 0.67121 0.88256 1.00000
Lu1 Lu 0.26981 0.20330 0.83951 1.00000
Lu2 Lu 0.69021 0.78801 0.20301 1.00000
W1 W 0.36354 0.36073 0.28274 1.00000
W2 W 0.58159 0.65299 0.74529 1.00000
Cl1 Cl 0.01993 0.99170 0.10999 1.00000
Cl2 Cl 0.12602 0.94447 0.64975 1.00000
O1 O 0.36810 0.27752 0.53652 1.00000
O2 O 0.65016 0.74821 0.49701 1.00000
O3 O 0.40691 0.46758 0.85027 1.00000
O4 O 0.56238 0.51591 0.22806 1.00000
O5 O 0.92085 0.46121 0.81783 1.00000
O6 O 0.05346 0.53548 0.19373 1.00000
O7 O 0.44383 0.13189 0.16225 1.00000
O8 O 0.58313 0.85978 0.89962 1.00000
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