Ca2HgAu3
Alexandria ALEXAlex-ID: agm003413402 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_769_spg69
CaHgAu Ca3Au5 Hg
2022-02-12 15:55:19.960186
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003413402).
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 agm003413402
data_agm003413402
_cell_length_a 6.02348
_cell_length_b 6.02348
_cell_length_c 8.98338
_cell_angle_alpha 103.46142
_cell_angle_beta 103.46142
_cell_angle_gamma 107.79637
_cell_volume 285.09355
_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
Ca1 Ca 0.25000 0.75000 0.50000 1.00000
Ca2 Ca 0.75378 0.75378 1.00000 1.00000
Ca3 Ca 0.75000 0.25000 0.50000 1.00000
Ca4 Ca 0.24622 0.24622 0.00000 1.00000
Hg1 Hg 0.66624 0.66624 0.33248 1.00000
Hg2 Hg 0.33376 0.33376 0.66752 1.00000
Au1 Au 0.33264 0.83506 0.16770 1.00000
Au2 Au 0.16494 0.66736 0.83230 1.00000
Au3 Au 0.66736 0.16494 0.83230 1.00000
Au4 Au 0.83506 0.33264 0.16770 1.00000
Au5 Au 0.16450 0.16450 0.32899 1.00000
Au6 Au 0.83550 0.83550 0.67101 1.00000
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