CuC2S2(OF)6
Alexandria ALEXAlex-ID: agm005244451 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6E6_3_spg148
CuF2 SOF2 CO2
2023-05-07 11:48:53.124309
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244451).
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 agm005244451
data_agm005244451
_cell_length_a 4.86406
_cell_length_b 5.12220
_cell_length_c 10.87572
_cell_angle_alpha 87.38684
_cell_angle_beta 102.28861
_cell_angle_gamma 117.54677
_cell_volume 234.30524
_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
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
C1 C 0.05416 0.29702 0.32918 1.00000
C2 C 0.94584 0.70298 0.67082 1.00000
S1 S 0.05225 0.76650 0.84701 1.00000
S2 S 0.94775 0.23350 0.15299 1.00000
O1 O 0.09529 0.05958 0.87091 1.00000
O2 O 0.90471 0.94042 0.12909 1.00000
O3 O 0.22072 0.48046 0.11336 1.00000
O4 O 0.65408 0.26474 0.11786 1.00000
O5 O 0.77928 0.51954 0.88664 1.00000
O6 O 0.34592 0.73526 0.88214 1.00000
F1 F 0.67026 0.71230 0.62560 1.00000
F2 F 0.32974 0.28770 0.37440 1.00000
F3 F 0.82231 0.08310 0.37825 1.00000
F4 F 0.08701 0.56204 0.36196 1.00000
F5 F 0.17769 0.91690 0.62175 1.00000
F6 F 0.91299 0.43796 0.63804 1.00000
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