Pt(ClF)2
Alexandria ALEXAlex-ID: agm075725029 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5937_spg5
PtCl4 PtF4
2025-01-14 14:16:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075725029).
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 agm075725029
data_agm075725029
_cell_length_a 8.41051
_cell_length_b 8.41051
_cell_length_c 6.41253
_cell_angle_alpha 86.94110
_cell_angle_beta 93.05890
_cell_angle_gamma 120.69075
_cell_volume 389.33161
_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
Pt1 Pt 0.16692 0.16692 0.00000 1.00000
Pt2 Pt 0.83083 0.99707 0.65576 1.00000
Pt3 Pt 0.99707 0.83083 0.34424 1.00000
Cl1 Cl 0.77064 0.53572 0.30643 1.00000
Cl2 Cl 0.46296 0.24102 0.98394 1.00000
Cl3 Cl 0.76451 0.22300 0.59632 1.00000
Cl4 Cl 0.22300 0.76451 0.40368 1.00000
Cl5 Cl 0.53572 0.77064 0.69357 1.00000
Cl6 Cl 0.24102 0.46296 0.01606 1.00000
F1 F 0.87185 0.06152 0.95985 1.00000
F2 F 0.93450 0.80454 0.64635 1.00000
F3 F 0.18891 0.13017 0.30976 1.00000
F4 F 0.13017 0.18891 0.69024 1.00000
F5 F 0.06152 0.87185 0.04015 1.00000
F6 F 0.80454 0.93450 0.35365 1.00000
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