K2Be2HgCl6
Alexandria ALEXAlex-ID: agm004576372 · 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
AB2C2D6_293_spg2
K2BeCl4 BeCl2 Hg
2022-06-23 08:52:48.251987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576372).
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 agm004576372
data_agm004576372
_cell_length_a 7.73643
_cell_length_b 8.60133
_cell_length_c 8.57943
_cell_angle_alpha 108.09545
_cell_angle_beta 87.75728
_cell_angle_gamma 52.06865
_cell_volume 407.37884
_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
K1 K 0.87028 0.32851 0.79144 1.00000
K2 K 0.12972 0.67149 0.20856 1.00000
Be1 Be 0.14452 0.73148 0.79242 1.00000
Be2 Be 0.85548 0.26852 0.20758 1.00000
Hg1 Hg 0.50000 0.00000 0.50000 1.00000
Cl1 Cl 0.32896 0.75133 0.92950 1.00000
Cl2 Cl 0.98674 0.38417 0.15550 1.00000
Cl3 Cl 0.10948 0.81760 0.60596 1.00000
Cl4 Cl 0.01326 0.61583 0.84450 1.00000
Cl5 Cl 0.89052 0.18240 0.39404 1.00000
Cl6 Cl 0.67104 0.24867 0.07050 1.00000
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