Dy(MgH2)3
Alexandria ALEXAlex-ID: agm006540592 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1586_spg12
DyH3 MgH2 Mg
2024-01-29 02:53:49.946718
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006540592).
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 agm006540592
data_agm006540592
_cell_length_a 5.84368
_cell_length_b 5.84368
_cell_length_c 5.84368
_cell_angle_alpha 52.15614
_cell_angle_beta 52.15614
_cell_angle_gamma 52.15614
_cell_volume 115.09567
_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
Dy1 Dy 0.14927 0.14927 0.14927 1.00000
Mg1 Mg 0.66123 0.66123 0.66123 1.00000
Mg2 Mg 0.36344 0.36344 0.36344 1.00000
Mg3 Mg 0.92905 0.92905 0.92905 1.00000
H1 H 0.31426 0.78872 0.01243 1.00000
H2 H 0.31936 0.96115 0.50109 1.00000
H3 H 0.96115 0.50109 0.31936 1.00000
H4 H 0.01243 0.31426 0.78872 1.00000
H5 H 0.78872 0.01243 0.31426 1.00000
H6 H 0.50109 0.31936 0.96115 1.00000
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