MgHg(H4Au)2
Alexandria ALEXAlex-ID: agm007196310 · 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_773_spg12
MgH6 HgH4 MgAu3 H6Au
2024-01-28 15:33:59.897864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007196310).
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 agm007196310
data_agm007196310
_cell_length_a 4.81707
_cell_length_b 4.59617
_cell_length_c 8.20427
_cell_angle_alpha 79.82435
_cell_angle_beta 85.10806
_cell_angle_gamma 114.55260
_cell_volume 160.04508
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.50000 0.50000 1.00000
H1 H 0.59811 0.39402 0.27382 1.00000
H2 H 0.13047 0.65131 0.09191 1.00000
H3 H 0.40189 0.60598 0.72618 1.00000
H4 H 0.12506 0.12987 0.21771 1.00000
H5 H 0.87494 0.87013 0.78229 1.00000
H6 H 0.61776 0.90436 0.17399 1.00000
H7 H 0.38224 0.09564 0.82601 1.00000
H8 H 0.86953 0.34869 0.90809 1.00000
Au1 Au 0.37036 0.52302 0.18449 1.00000
Au2 Au 0.62964 0.47698 0.81551 1.00000
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