CsZnHg2F8
Alexandria ALEXAlex-ID: agm004875641 · 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
ABC2D8_353_spg2
CsHgF4 HgF2 ZnF2
2022-12-23 05:42:00.854230
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875641).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004875641
data_agm004875641
_cell_length_a 5.09481
_cell_length_b 5.16233
_cell_length_c 8.58797
_cell_angle_alpha 86.14858
_cell_angle_beta 91.16769
_cell_angle_gamma 87.62786
_cell_volume 225.10883
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.47345 0.49452 0.79723 1.00000
Hg2 Hg 0.52655 0.50548 0.20277 1.00000
F1 F 0.17589 0.78606 0.18138 1.00000
F2 F 0.68125 0.74158 0.01373 1.00000
F3 F 0.85576 0.20847 0.16453 1.00000
F4 F 0.82411 0.21394 0.81862 1.00000
F5 F 0.31875 0.25842 0.98627 1.00000
F6 F 0.14424 0.79153 0.83547 1.00000
F7 F 0.54685 0.71328 0.59267 1.00000
F8 F 0.45315 0.28672 0.40733 1.00000
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