MgCu2H8S
Alexandria ALEXAlex-ID: agm007197876 · 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_449_spg2
CuH4 MgS
2024-01-28 15:35:11.270049
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007197876).
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 agm007197876
data_agm007197876
_cell_length_a 4.64731
_cell_length_b 6.38438
_cell_length_c 6.05266
_cell_angle_alpha 141.15426
_cell_angle_beta 100.22105
_cell_angle_gamma 79.65418
_cell_volume 110.60252
_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
Cu1 Cu 0.43177 0.74927 0.57616 1.00000
Cu2 Cu 0.56823 0.25073 0.42384 1.00000
H1 H 0.12294 0.93851 0.66894 1.00000
H2 H 0.90929 0.50245 0.00679 1.00000
H3 H 0.87706 0.06149 0.33106 1.00000
H4 H 0.26700 0.41464 0.41456 1.00000
H5 H 0.73300 0.58536 0.58544 1.00000
H6 H 0.53459 0.12475 0.80941 1.00000
H7 H 0.46541 0.87525 0.19059 1.00000
H8 H 0.09071 0.49755 0.99321 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
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