PaCr4F12
Alexandria ALEXAlex-ID: agm099415083 · 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
AB4C12_1068_spg1
Pa2F9 CrF2 Cr
2025-04-14 21:27:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099415083).
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 agm099415083
data_agm099415083
_cell_length_a 4.26140
_cell_length_b 7.53875
_cell_length_c 9.53253
_cell_angle_alpha 87.36994
_cell_angle_beta 94.95323
_cell_angle_gamma 88.58091
_cell_volume 304.64636
_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
Pa1 Pa 0.47287 0.22022 0.16036 1.00000
Cr1 Cr 0.66639 0.92777 0.86142 1.00000
Cr2 Cr 0.58207 0.99716 0.48471 1.00000
Cr3 Cr 0.95946 0.55100 0.90243 1.00000
Cr4 Cr 0.11964 0.66228 0.59040 1.00000
F1 F 0.53059 0.94892 0.27749 1.00000
F2 F 0.61344 0.07255 0.68208 1.00000
F3 F 0.28242 0.48455 0.11118 1.00000
F4 F 0.15155 0.45739 0.73324 1.00000
F5 F 0.34759 0.05841 0.96959 1.00000
F6 F 0.53579 0.27286 0.38785 1.00000
F7 F 0.69559 0.72318 0.00193 1.00000
F8 F 0.61119 0.68958 0.57962 1.00000
F9 F 0.99751 0.16484 0.22897 1.00000
F10 F 0.79060 0.32093 0.98075 1.00000
F11 F 0.08587 0.90579 0.49346 1.00000
F12 F 0.05744 0.79255 0.80454 1.00000
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