RbHf(HCl4)2
Alexandria ALEXAlex-ID: agm004912911 · 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
ABC2D8_1016_spg2
Rb2HfCl6 HCl5 HfCl4 HCl
2023-03-28 15:53:15.704879
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004912911).
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 agm004912911
data_agm004912911
_cell_length_a 6.45985
_cell_length_b 8.21993
_cell_length_c 9.30283
_cell_angle_alpha 119.52985
_cell_angle_beta 86.90092
_cell_angle_gamma 72.53896
_cell_volume 397.68098
_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
Rb1 Rb 0.00000 0.00000 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
H1 H 0.28498 0.44163 0.65195 1.00000
H2 H 0.71502 0.55837 0.34805 1.00000
Cl1 Cl 0.19494 0.75843 0.07094 1.00000
Cl2 Cl 0.68659 0.88361 0.01077 1.00000
Cl3 Cl 0.85459 0.26326 0.30605 1.00000
Cl4 Cl 0.80506 0.24157 0.92906 1.00000
Cl5 Cl 0.31341 0.11639 0.98923 1.00000
Cl6 Cl 0.14541 0.73674 0.69395 1.00000
Cl7 Cl 0.63132 0.74079 0.37420 1.00000
Cl8 Cl 0.36868 0.25921 0.62580 1.00000
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