BaRuF5
Alexandria ALEXAlex-ID: agm005753561 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_421_spg15
BaRuF6 Ru BaF2
2023-07-14 06:11:05.979900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753561).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005753561
data_agm005753561
_cell_length_a 6.07224
_cell_length_b 6.07224
_cell_length_c 8.55936
_cell_angle_alpha 94.62578
_cell_angle_beta 114.64557
_cell_angle_gamma 107.36856
_cell_volume 266.00799
_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
Ba1 Ba 0.70049 0.45049 0.25000 1.00000
Ba2 Ba 0.29951 0.54951 0.75000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.50000 0.00000 0.50000 1.00000
F1 F 0.85706 0.18732 0.10410 1.00000
F2 F 0.17470 0.74172 0.47223 1.00000
F3 F 0.41678 0.24704 0.60410 1.00000
F4 F 0.31838 0.06838 0.25000 1.00000
F5 F 0.76949 0.70247 0.02777 1.00000
F6 F 0.23051 0.29753 0.97223 1.00000
F7 F 0.68162 0.93162 0.75000 1.00000
F8 F 0.58322 0.75296 0.39590 1.00000
F9 F 0.82530 0.25828 0.52777 1.00000
F10 F 0.14294 0.81268 0.89590 1.00000
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