Mg3ZrH8
Alexandria ALEXAlex-ID: agm007444516 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_353_spg121
ZrH2 MgH2
2024-08-08 00:24:38.019770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007444516).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007444516
data_agm007444516
_cell_length_a 3.22321
_cell_length_b 6.17788
_cell_length_c 6.48068
_cell_angle_alpha 90.83242
_cell_angle_beta 60.25831
_cell_angle_gamma 74.89229
_cell_volume 106.57112
_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 0.50000 1.00000
Mg2 Mg 0.97960 0.54215 0.75011 1.00000
Mg3 Mg 0.02040 0.45785 0.24989 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
H1 H 0.59083 0.12176 0.84787 1.00000
H2 H 0.43043 0.85285 0.64196 1.00000
H3 H 0.71712 0.38628 0.59029 1.00000
H4 H 0.40917 0.87824 0.15213 1.00000
H5 H 0.28288 0.61372 0.40971 1.00000
H6 H 0.56957 0.14715 0.35804 1.00000
H7 H 0.80300 0.35230 0.02041 1.00000
H8 H 0.19700 0.64770 0.97959 1.00000
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