TbH6F12
Alexandria ALEXAlex-ID: agm007347795 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_110_spg2
TbF9 HF TbF3
2024-03-05 17:45:42.948286
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347795).
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 agm007347795
data_agm007347795
_cell_length_a 5.82452
_cell_length_b 6.96934
_cell_length_c 6.32013
_cell_angle_alpha 76.49447
_cell_angle_beta 103.65413
_cell_angle_gamma 106.23830
_cell_volume 235.46688
_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
Tb1 Tb 0.00000 0.00000 0.00000 1.00000
H1 H 0.53712 0.04736 0.21649 1.00000
H2 H 0.25226 0.57547 0.37511 1.00000
H3 H 0.22904 0.42979 0.12642 1.00000
H4 H 0.46288 0.95264 0.78351 1.00000
H5 H 0.74774 0.42453 0.62489 1.00000
H6 H 0.77096 0.57021 0.87358 1.00000
F1 F 0.74612 0.08653 0.16475 1.00000
F2 F 0.36034 0.02029 0.24779 1.00000
F3 F 0.84957 0.65689 0.99339 1.00000
F4 F 0.25388 0.91347 0.83525 1.00000
F5 F 0.63966 0.97971 0.75221 1.00000
F6 F 0.15043 0.34311 0.00661 1.00000
F7 F 0.87150 0.37743 0.48760 1.00000
F8 F 0.90961 0.83984 0.34567 1.00000
F9 F 0.34859 0.55145 0.27381 1.00000
F10 F 0.12850 0.62257 0.51240 1.00000
F11 F 0.09039 0.16016 0.65433 1.00000
F12 F 0.65141 0.44855 0.72619 1.00000
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