BaMg(H3Ru)2
Alexandria ALEXAlex-ID: agm007472607 · 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
ABC2D6_1102_spg15
Ba2H6Ru Mg2H6Ru Ru
2024-03-15 22:32:46.884279
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007472607).
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 agm007472607
data_agm007472607
_cell_length_a 5.53792
_cell_length_b 6.67138
_cell_length_c 7.21140
_cell_angle_alpha 83.94459
_cell_angle_beta 86.57825
_cell_angle_gamma 79.57114
_cell_volume 260.34148
_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
Ba1 Ba 0.67186 0.14142 0.73645 1.00000
Ba2 Ba 0.32814 0.85858 0.26355 1.00000
Mg1 Mg 0.18288 0.56347 0.82073 1.00000
Mg2 Mg 0.81712 0.43653 0.17927 1.00000
H1 H 0.53404 0.59212 0.62672 1.00000
H2 H 0.85527 0.43037 0.88994 1.00000
H3 H 0.46596 0.40788 0.37328 1.00000
H4 H 0.14473 0.56963 0.11006 1.00000
H5 H 0.19248 0.20846 0.65651 1.00000
H6 H 0.28343 0.26836 0.96240 1.00000
H7 H 0.80752 0.79154 0.34349 1.00000
H8 H 0.71657 0.73164 0.03760 1.00000
H9 H 0.37970 0.82528 0.85805 1.00000
H10 H 0.02495 0.80789 0.57513 1.00000
H11 H 0.62030 0.17472 0.14195 1.00000
H12 H 0.97505 0.19211 0.42487 1.00000
Ru1 Ru 0.14560 0.35895 0.46004 1.00000
Ru2 Ru 0.35967 0.36013 0.15479 1.00000
Ru3 Ru 0.85440 0.64105 0.53996 1.00000
Ru4 Ru 0.64033 0.63987 0.84521 1.00000
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