Rb6ZnF8
Alexandria ALEXAlex-ID: agm005996345 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_96_spg148
Rb2ZnF4 RbF
2023-08-31 03:41:49.298017
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996345).
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 agm005996345
data_agm005996345
_cell_length_a 7.14733
_cell_length_b 7.14733
_cell_length_c 7.14733
_cell_angle_alpha 70.38651
_cell_angle_beta 70.38651
_cell_angle_gamma 70.38650
_cell_volume 313.57815
_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
Rb1 Rb 0.05967 0.48336 0.70989 1.00000
Rb2 Rb 0.29011 0.94033 0.51664 1.00000
Rb3 Rb 0.51664 0.29011 0.94033 1.00000
Rb4 Rb 0.48336 0.70989 0.05967 1.00000
Rb5 Rb 0.70989 0.05967 0.48336 1.00000
Rb6 Rb 0.94033 0.51664 0.29011 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
F1 F 0.14033 0.72009 0.91342 1.00000
F2 F 0.08658 0.85967 0.27991 1.00000
F3 F 0.27991 0.08658 0.85967 1.00000
F4 F 0.65630 0.65630 0.65630 1.00000
F5 F 0.34370 0.34370 0.34370 1.00000
F6 F 0.72009 0.91342 0.14033 1.00000
F7 F 0.91342 0.14033 0.72009 1.00000
F8 F 0.85967 0.27991 0.08658 1.00000
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