Cs4Cd3HgF12
Alexandria ALEXAlex-ID: agm044446431 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_0_spg155
CsHgF3 CsCdF3
2024-11-01 18:23:05.852285
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044446431).
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 agm044446431
data_agm044446431
_cell_length_a 7.94405
_cell_length_b 7.94405
_cell_length_c 7.94405
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 385.92541
_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 0.50000 0.50000 0.50000 1.00000
Cs2 Cs 0.50000 0.00000 0.00000 1.00000
Cs3 Cs 0.00000 0.50000 0.00000 1.00000
Cs4 Cs 0.00000 0.00000 0.50000 1.00000
Cd1 Cd 0.50000 0.50000 0.00000 1.00000
Cd2 Cd 0.00000 0.50000 0.50000 1.00000
Cd3 Cd 0.50000 0.00000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
F1 F 0.75000 0.25000 0.50000 1.00000
F2 F 0.74527 0.74527 0.00000 1.00000
F3 F 0.25473 0.25473 0.00000 1.00000
F4 F 0.25000 0.75000 0.50000 1.00000
F5 F 0.00000 0.74527 0.74527 1.00000
F6 F 0.00000 0.25473 0.25473 1.00000
F7 F 0.50000 0.75000 0.25000 1.00000
F8 F 0.50000 0.25000 0.75000 1.00000
F9 F 0.75000 0.50000 0.25000 1.00000
F10 F 0.74527 0.00000 0.74527 1.00000
F11 F 0.25000 0.50000 0.75000 1.00000
F12 F 0.25473 0.00000 0.25473 1.00000
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