HfClF3
Alexandria ALEXAlex-ID: agm005752984 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2325_spg12
HfCl4 HfF4
2023-07-03 20:32:32.854564
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752984).
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 agm005752984
data_agm005752984
_cell_length_a 5.38582
_cell_length_b 6.73045
_cell_length_c 6.43785
_cell_angle_alpha 58.48661
_cell_angle_beta 85.63042
_cell_angle_gamma 90.00161
_cell_volume 198.15199
_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
Hf1 Hf 0.19204 0.32485 0.06950 1.00000
Hf2 Hf 0.19203 0.82484 0.06952 1.00000
Cl1 Cl 0.90596 0.97644 0.76629 1.00000
Cl2 Cl 0.47811 0.67324 0.37276 1.00000
F1 F 0.01771 0.49280 0.23499 1.00000
F2 F 0.94772 0.44300 0.83318 1.00000
F3 F 0.36636 0.15687 0.90404 1.00000
F4 F 0.43639 0.20670 0.30581 1.00000
F5 F 0.01771 0.99142 0.23498 1.00000
F6 F 0.36637 0.65829 0.90405 1.00000
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