Pm2Cl4F3
Alexandria ALEXAlex-ID: agm005616865 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_9_spg12
PmCl5 PmCl3 PmF3
2023-06-27 00:45:45.642902
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005616865).
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 agm005616865
data_agm005616865
_cell_length_a 3.74704
_cell_length_b 7.37709
_cell_length_c 8.06084
_cell_angle_alpha 105.96676
_cell_angle_beta 103.43975
_cell_angle_gamma 90.00000
_cell_volume 207.86992
_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
Pm1 Pm 0.39410 0.56768 0.78821 1.00000
Pm2 Pm 0.60590 0.43232 0.21179 1.00000
Cl1 Cl 0.22585 0.67355 0.45170 1.00000
Cl2 Cl 0.77415 0.32645 0.54830 1.00000
Cl3 Cl 0.57460 0.80599 0.14920 1.00000
Cl4 Cl 0.42540 0.19401 0.85080 1.00000
F1 F 0.10472 0.26355 0.20943 1.00000
F2 F 0.89528 0.73645 0.79057 1.00000
F3 F 0.00000 0.50000 0.00000 1.00000
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