PbWF5
Alexandria ALEXAlex-ID: agm005754205 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_294_spg9
PbWF6 W PbF2
2023-07-14 06:14:38.928417
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754205).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005754205
data_agm005754205
_cell_length_a 6.09485
_cell_length_b 6.09485
_cell_length_c 8.27154
_cell_angle_alpha 70.65540
_cell_angle_beta 70.65540
_cell_angle_gamma 72.67551
_cell_volume 267.37704
_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
Pb1 Pb 0.52955 0.47045 0.75000 1.00000
Pb2 Pb 0.47045 0.52955 0.25000 1.00000
W1 W 0.00000 0.00000 0.00000 1.00000
W2 W 0.00000 0.00000 0.50000 1.00000
F1 F 0.23150 0.23603 0.88521 1.00000
F2 F 0.29025 0.70591 0.53664 1.00000
F3 F 0.23603 0.23150 0.38521 1.00000
F4 F 0.92169 0.07831 0.75000 1.00000
F5 F 0.29409 0.70975 0.96336 1.00000
F6 F 0.70591 0.29025 0.03664 1.00000
F7 F 0.07831 0.92169 0.25000 1.00000
F8 F 0.76397 0.76850 0.61479 1.00000
F9 F 0.70975 0.29409 0.46336 1.00000
F10 F 0.76850 0.76397 0.11479 1.00000
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