BaHF3
Alexandria ALEXAlex-ID: agm005794580 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6044_spg14
BaH6F8 BaF2
2023-07-04 04:20:37.166894
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005794580).
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 agm005794580
data_agm005794580
_cell_length_a 6.20268
_cell_length_b 6.90127
_cell_length_c 8.98385
_cell_angle_alpha 89.99998
_cell_angle_beta 73.79531
_cell_angle_gamma 90.00000
_cell_volume 369.28725
_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 0.02902 0.34006 0.29413 1.00000
Ba2 Ba 0.47098 0.84006 0.20587 1.00000
Ba3 Ba 0.97098 0.65994 0.70587 1.00000
Ba4 Ba 0.52902 0.15994 0.79413 1.00000
H1 H 0.73158 0.44057 0.05552 1.00000
H2 H 0.76842 0.94057 0.44448 1.00000
H3 H 0.26842 0.55943 0.94448 1.00000
H4 H 0.23158 0.05943 0.55552 1.00000
F1 F 0.80484 0.37090 0.58514 1.00000
F2 F 0.69516 0.87090 0.91486 1.00000
F3 F 0.19516 0.62910 0.41486 1.00000
F4 F 0.30484 0.12910 0.08514 1.00000
F5 F 0.19860 0.00996 0.68323 1.00000
F6 F 0.30140 0.50996 0.81677 1.00000
F7 F 0.80140 0.99004 0.31677 1.00000
F8 F 0.69860 0.49004 0.18323 1.00000
F9 F 0.27059 0.10450 0.42908 1.00000
F10 F 0.22941 0.60450 0.07092 1.00000
F11 F 0.72941 0.89550 0.57092 1.00000
F12 F 0.77059 0.39550 0.92908 1.00000
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