RbBa2Ni2F9
Alexandria ALEXAlex-ID: agm005225788 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D9_3_spg160
BaNi2F6 RbNiF3 BaF2
2022-12-12 10:14:02.200992
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225788).
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 agm005225788
data_agm005225788
_cell_length_a 7.85371
_cell_length_b 7.85371
_cell_length_c 7.85371
_cell_angle_alpha 43.88719
_cell_angle_beta 43.88719
_cell_angle_gamma 43.88719
_cell_volume 211.40068
_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 0.21336 0.21336 0.21336 1.00000
Ba1 Ba 0.99893 0.99893 0.99893 1.00000
Ba2 Ba 0.79374 0.79374 0.79374 1.00000
Ni1 Ni 0.38959 0.38959 0.38959 1.00000
Ni2 Ni 0.60668 0.60668 0.60668 1.00000
F1 F 0.26795 0.77238 0.26795 1.00000
F2 F 0.77238 0.26795 0.26795 1.00000
F3 F 0.26795 0.26795 0.77238 1.00000
F4 F 0.73198 0.22085 0.73198 1.00000
F5 F 0.22085 0.73198 0.73198 1.00000
F6 F 0.73198 0.73198 0.22085 1.00000
F7 F 0.99282 0.50589 0.50589 1.00000
F8 F 0.50589 0.50589 0.99282 1.00000
F9 F 0.50589 0.99282 0.50589 1.00000
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