CsPbWF6
Alexandria ALEXAlex-ID: agm005072222 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_294_spg74
CsWF5 Cs2WF6 PbF2 W
2022-12-15 07:21:45.774340
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072222).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005072222
data_agm005072222
_cell_length_a 8.28600
_cell_length_b 7.98912
_cell_length_c 8.03732
_cell_angle_alpha 119.80239
_cell_angle_beta 121.02890
_cell_angle_gamma 90.00000
_cell_volume 371.39891
_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
Cs1 Cs 0.85380 0.60380 0.70760 1.00000
Cs2 Cs 0.14620 0.39620 0.29240 1.00000
Pb1 Pb 0.50000 0.00000 0.50000 1.00000
Pb2 Pb 0.00000 0.00000 0.50000 1.00000
W1 W 0.50000 0.50000 0.00000 1.00000
W2 W 0.50000 0.00000 0.00000 1.00000
F1 F 0.56406 0.81408 0.12813 1.00000
F2 F 0.86221 0.11219 0.72441 1.00000
F3 F 0.81152 0.15305 0.26477 1.00000
F4 F 0.45325 0.61173 0.26477 1.00000
F5 F 0.45326 0.15305 0.26477 1.00000
F6 F 0.81152 0.61173 0.26477 1.00000
F7 F 0.43594 0.18592 0.87187 1.00000
F8 F 0.13779 0.88781 0.27559 1.00000
F9 F 0.18848 0.84695 0.73523 1.00000
F10 F 0.54675 0.38827 0.73523 1.00000
F11 F 0.54674 0.84695 0.73523 1.00000
F12 F 0.18848 0.38827 0.73523 1.00000
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