KLa(HgCl4)2
Alexandria ALEXAlex-ID: agm004916111 · 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_473_spg2
K2LaCl5 HgCl2 LaCl3
2022-12-23 13:24:44.739261
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004916111).
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 agm004916111
data_agm004916111
_cell_length_a 6.96804
_cell_length_b 6.69028
_cell_length_c 9.05154
_cell_angle_alpha 76.51573
_cell_angle_beta 81.69615
_cell_angle_gamma 87.80260
_cell_volume 406.02688
_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 0.00000 0.00000 0.50000 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.48319 0.47632 0.73073 1.00000
Hg2 Hg 0.51681 0.52368 0.26927 1.00000
Cl1 Cl 0.14656 0.74971 0.24745 1.00000
Cl2 Cl 0.65176 0.74924 0.03259 1.00000
Cl3 Cl 0.82696 0.21838 0.20526 1.00000
Cl4 Cl 0.85344 0.25029 0.75255 1.00000
Cl5 Cl 0.34824 0.25076 0.96741 1.00000
Cl6 Cl 0.17304 0.78162 0.79474 1.00000
Cl7 Cl 0.61815 0.72907 0.51192 1.00000
Cl8 Cl 0.38185 0.27093 0.48808 1.00000
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