MgZn(CuH4)2
Alexandria ALEXAlex-ID: agm007196189 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_2683_spg1
Zn8Cu5 MgH6 Cu CuH4
2025-05-27 08:10:19
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007196189).
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 agm007196189
data_agm007196189
_cell_length_a 4.99281
_cell_length_b 5.21643
_cell_length_c 5.20271
_cell_angle_alpha 92.16400
_cell_angle_beta 99.39580
_cell_angle_gamma 113.78811
_cell_volume 121.51916
_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 0.76806 0.99519 0.01197 1.00000
Zn1 Zn 0.51857 0.41622 0.34851 1.00000
Cu1 Cu 0.66140 0.46567 0.85552 1.00000
Cu2 Cu 0.23164 0.58802 0.05003 1.00000
H1 H 0.96906 0.97688 0.62856 1.00000
H2 H 0.64807 0.27517 0.59119 1.00000
H3 H 0.06053 0.13433 0.66931 1.00000
H4 H 0.99360 0.73377 0.98540 1.00000
H5 H 0.12670 0.29007 0.20695 1.00000
H6 H 0.43293 0.63112 0.79710 1.00000
H7 H 0.55263 0.22731 0.05764 1.00000
H8 H 0.53681 0.76625 0.29781 1.00000
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