BaGe2F8
Alexandria ALEXAlex-ID: agm005994527 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_139_spg164
GeF2 BaGeF6
2023-10-15 23:02:21.299302
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994527).
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 agm005994527
data_agm005994527
_cell_length_a 4.09756
_cell_length_b 7.35972
_cell_length_c 7.37572
_cell_angle_alpha 120.07909
_cell_angle_beta 90.13876
_cell_angle_gamma 90.05750
_cell_volume 192.47396
_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
Ge1 Ge 0.29600 0.33324 0.66718 1.00000
Ge2 Ge 0.70400 0.66676 0.33280 1.00000
Ba1 Ba 0.00000 0.00000 0.99999 1.00000
F1 F 0.21221 0.66670 0.33242 1.00000
F2 F 0.78779 0.33330 0.66756 1.00000
F3 F 0.70838 0.81085 0.17802 1.00000
F4 F 0.28994 0.17882 0.36881 1.00000
F5 F 0.29220 0.63252 0.80963 1.00000
F6 F 0.29163 0.18916 0.82196 1.00000
F7 F 0.71006 0.82118 0.63118 1.00000
F8 F 0.70780 0.36748 0.19036 1.00000
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