HfHg3(SeF3)2
Alexandria ALEXAlex-ID: agm017105964 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_52_spg12
HfHg3(SeF3)2
2025-01-09 21:45:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017105964).
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 agm017105964
data_agm017105964
_cell_length_a 7.85698
_cell_length_b 7.85698
_cell_length_c 5.26096
_cell_angle_alpha 74.39206
_cell_angle_beta 105.60794
_cell_angle_gamma 125.53563
_cell_volume 251.89328
_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
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Hg1 Hg 0.50000 0.50000 0.00000 1.00000
Hg2 Hg 0.00000 0.50000 0.50000 1.00000
Hg3 Hg 0.50000 0.00000 0.50000 1.00000
Se1 Se 0.30957 0.69043 0.85271 1.00000
Se2 Se 0.69043 0.30957 0.14729 1.00000
F1 F 0.12065 0.28697 0.27523 1.00000
F2 F 0.87935 0.71303 0.72477 1.00000
F3 F 0.09764 0.90236 0.28536 1.00000
F4 F 0.90236 0.09764 0.71464 1.00000
F5 F 0.28697 0.12065 0.72477 1.00000
F6 F 0.71303 0.87935 0.27523 1.00000
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