CsBa2Ni2F9
Alexandria ALEXAlex-ID: agm005263554 · 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
CsNiF3 BaNi2F6 BaF2
2023-05-06 15:21:25.408918
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263554).
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 agm005263554
data_agm005263554
_cell_length_a 7.95221
_cell_length_b 7.95221
_cell_length_c 7.95221
_cell_angle_alpha 43.79412
_cell_angle_beta 43.79412
_cell_angle_gamma 43.79412
_cell_volume 218.67189
_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 0.78648 0.78648 0.78648 1.00000
Ba1 Ba 0.00090 0.00090 0.00090 1.00000
Ba2 Ba 0.20604 0.20604 0.20604 1.00000
Ni1 Ni 0.61212 0.61212 0.61212 1.00000
Ni2 Ni 0.39204 0.39204 0.39204 1.00000
F1 F 0.49128 0.01020 0.49128 1.00000
F2 F 0.01020 0.49128 0.49128 1.00000
F3 F 0.49128 0.49128 0.01020 1.00000
F4 F 0.73277 0.73277 0.23316 1.00000
F5 F 0.73277 0.23316 0.73277 1.00000
F6 F 0.23316 0.73277 0.73277 1.00000
F7 F 0.26735 0.26735 0.77625 1.00000
F8 F 0.26735 0.77625 0.26735 1.00000
F9 F 0.77625 0.26735 0.26735 1.00000
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