K3HgAs
Alexandria ALEXAlex-ID: agm003731346 · 空间群: Ima2 (#46)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5337_spg46
K5Hg3 K3Hg K4HgAs2
2022-04-30 13:01:35.504336
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003731346).
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 agm003731346
data_agm003731346
_cell_length_a 8.41641
_cell_length_b 8.41641
_cell_length_c 8.41641
_cell_angle_alpha 103.10899
_cell_angle_beta 110.43852
_cell_angle_gamma 115.08699
_cell_volume 453.91823
_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 0.87542 0.23728 0.74863 1.00000
K2 K 0.87542 0.62679 0.13814 1.00000
K3 K 0.48865 0.73728 0.86186 1.00000
K4 K 0.12196 0.26170 0.36027 1.00000
K5 K 0.48865 0.12679 0.25137 1.00000
K6 K 0.90143 0.76170 0.63973 1.00000
Hg1 Hg 0.40923 0.12789 0.78134 1.00000
Hg2 Hg 0.34654 0.62789 0.21866 1.00000
As1 As 0.73142 0.90464 0.32678 1.00000
As2 As 0.57786 0.40464 0.67322 1.00000
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