VZnSF5
Alexandria ALEXAlex-ID: agm005257545 · 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
ABCD5_148_spg2
SF4 VF3 ZnF2 ZnS18
2023-05-07 05:00:46.812574
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257545).
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 agm005257545
data_agm005257545
_cell_length_a 5.77661
_cell_length_b 7.25280
_cell_length_c 8.58812
_cell_angle_alpha 91.92695
_cell_angle_beta 104.80792
_cell_angle_gamma 109.91767
_cell_volume 324.15913
_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
V1 V 0.00000 0.50000 0.00000 1.00000
V2 V 0.50000 0.00000 0.00000 1.00000
Zn1 Zn 0.66499 0.63451 0.25334 1.00000
Zn2 Zn 0.33501 0.36549 0.74666 1.00000
S1 S 0.65515 0.62283 0.51675 1.00000
S2 S 0.34485 0.37717 0.48325 1.00000
F1 F 0.30109 0.11907 0.84584 1.00000
F2 F 0.67316 0.52541 0.89352 1.00000
F3 F 0.69891 0.88093 0.15416 1.00000
F4 F 0.32684 0.47459 0.10648 1.00000
F5 F 0.05515 0.43173 0.79136 1.00000
F6 F 0.47660 0.13808 0.16816 1.00000
F7 F 0.94485 0.56827 0.20864 1.00000
F8 F 0.52340 0.86192 0.83184 1.00000
F9 F 0.81874 0.21081 0.00320 1.00000
F10 F 0.18126 0.78919 0.99680 1.00000
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