BaNbF7
Alexandria ALEXAlex-ID: agm024193655 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_80_spg2
BaNbF7
2025-01-18 00:00:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024193655).
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 agm024193655
data_agm024193655
_cell_length_a 7.30782
_cell_length_b 5.33981
_cell_length_c 9.00793
_cell_angle_alpha 90.00000
_cell_angle_beta 104.07280
_cell_angle_gamma 90.00000
_cell_volume 340.96137
_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 0.65145 0.27263 0.66790 1.00000
Ba2 Ba 0.34855 0.77263 0.33210 1.00000
Nb1 Nb 0.80663 0.26885 0.21179 1.00000
Nb2 Nb 0.19337 0.76885 0.78821 1.00000
F1 F 0.39881 0.27012 0.41568 1.00000
F2 F 0.60119 0.77012 0.58432 1.00000
F3 F 0.00970 0.50384 0.77419 1.00000
F4 F 0.99030 0.00384 0.22581 1.00000
F5 F 0.98771 0.00338 0.77067 1.00000
F6 F 0.01229 0.50338 0.22933 1.00000
F7 F 0.37103 0.03862 0.79187 1.00000
F8 F 0.62897 0.53862 0.20813 1.00000
F9 F 0.76292 0.27708 0.99049 1.00000
F10 F 0.23708 0.77708 0.00951 1.00000
F11 F 0.84410 0.25746 0.43326 1.00000
F12 F 0.15590 0.75746 0.56674 1.00000
F13 F 0.39888 0.53326 0.80931 1.00000
F14 F 0.60112 0.03326 0.19069 1.00000
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