Hf2H5Cl2
Alexandria ALEXAlex-ID: agm007189080 · 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
A2B2C5_345_spg12
Hf4H15 HfH2 HfCl4
2024-12-19 02:09:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007189080).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007189080
data_agm007189080
_cell_length_a 3.29128
_cell_length_b 5.61701
_cell_length_c 9.35686
_cell_angle_alpha 119.57014
_cell_angle_beta 98.17238
_cell_angle_gamma 107.50010
_cell_volume 134.39752
_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 0.69839 0.32835 0.08773 1.00000
Hf2 Hf 0.30163 0.67167 0.91226 1.00000
H1 H 0.42498 0.97373 0.84983 1.00000
H2 H 0.57505 0.02634 0.15013 1.00000
H3 H 0.84623 0.65876 0.03810 1.00000
H4 H 0.15391 0.34150 0.96199 1.00000
H5 H 0.99998 0.00000 0.99995 1.00000
Cl1 Cl 0.43826 0.59975 0.33736 1.00000
Cl2 Cl 0.56155 0.39990 0.66266 1.00000
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