ThMg(H3Au)2
Alexandria ALEXAlex-ID: agm007705106 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_484_spg15
MgAu3 Th4H15 MgH6 H6Au
2024-02-09 03:00:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007705106).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm007705106
data_agm007705106
_cell_length_a 6.47479
_cell_length_b 6.47479
_cell_length_c 7.01648
_cell_angle_alpha 76.69482
_cell_angle_beta 76.69482
_cell_angle_gamma 109.44070
_cell_volume 254.40913
_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
Th1 Th 0.18350 0.81650 0.75000 1.00000
Th2 Th 0.81650 0.18350 0.25000 1.00000
Mg1 Mg 0.68233 0.31767 0.75000 1.00000
Mg2 Mg 0.31767 0.68233 0.25000 1.00000
H1 H 0.55823 0.87994 0.57001 1.00000
H2 H 0.12006 0.44177 0.92999 1.00000
H3 H 0.44177 0.12006 0.42999 1.00000
H4 H 0.87994 0.55823 0.07001 1.00000
H5 H 0.63944 0.79664 0.26154 1.00000
H6 H 0.20336 0.36056 0.23846 1.00000
H7 H 0.36056 0.20336 0.73846 1.00000
H8 H 0.79664 0.63944 0.76154 1.00000
H9 H 0.42409 0.80015 0.94096 1.00000
H10 H 0.19985 0.57591 0.55904 1.00000
H11 H 0.57591 0.19985 0.05904 1.00000
H12 H 0.80015 0.42409 0.44096 1.00000
Au1 Au 0.90880 0.73849 0.23029 1.00000
Au2 Au 0.26151 0.09120 0.26971 1.00000
Au3 Au 0.09120 0.26151 0.76971 1.00000
Au4 Au 0.73849 0.90880 0.73029 1.00000
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