Ba3NiF12
Alexandria ALEXAlex-ID: agm005290752 · 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
AB3C12_48_spg12
BaF6 BaNiF6 BaF2
2023-05-07 03:39:47.183307
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290752).
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
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# CIF generated by HEAS from Alexandria entry agm005290752
data_agm005290752
_cell_length_a 7.27665
_cell_length_b 7.27665
_cell_length_c 7.67888
_cell_angle_alpha 76.02105
_cell_angle_beta 76.02105
_cell_angle_gamma 123.16283
_cell_volume 293.26069
_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 0.00000 0.00000 0.50000 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.50000 0.00000 0.00000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
F1 F 0.76659 0.54974 0.81371 1.00000
F2 F 0.23341 0.45026 0.18629 1.00000
F3 F 0.51723 0.93263 0.59001 1.00000
F4 F 0.45026 0.23341 0.18629 1.00000
F5 F 0.48277 0.06737 0.40999 1.00000
F6 F 0.54974 0.76659 0.81371 1.00000
F7 F 0.01607 0.79578 0.19545 1.00000
F8 F 0.06737 0.48277 0.40999 1.00000
F9 F 0.98393 0.20422 0.80455 1.00000
F10 F 0.93263 0.51723 0.59001 1.00000
F11 F 0.20422 0.98393 0.80455 1.00000
F12 F 0.79578 0.01607 0.19545 1.00000
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