Mn3H9Ru4
Alexandria ALEXAlex-ID: agm006367751 · 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
A3B4C9_64_spg1
Mn(H4Ru)2 Mn2H3Ru Ru
2024-02-25 05:42:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006367751).
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 agm006367751
data_agm006367751
_cell_length_a 7.47170
_cell_length_b 7.47170
_cell_length_c 7.47170
_cell_angle_alpha 35.50385
_cell_angle_beta 35.50385
_cell_angle_gamma 35.50385
_cell_volume 125.72392
_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
Mn1 Mn 0.01394 0.01394 0.01394 1.00000
Mn2 Mn 0.14831 0.14831 0.14831 1.00000
Mn3 Mn 0.54710 0.54710 0.54710 1.00000
H1 H 0.56218 0.45906 0.02302 1.00000
H2 H 0.02302 0.56218 0.45906 1.00000
H3 H 0.45906 0.02302 0.56218 1.00000
H4 H 0.69195 0.60476 0.14387 1.00000
H5 H 0.14387 0.69195 0.60476 1.00000
H6 H 0.60476 0.14387 0.69195 1.00000
H7 H 0.66679 0.89547 0.24633 1.00000
H8 H 0.89547 0.24633 0.66679 1.00000
H9 H 0.24633 0.66679 0.89547 1.00000
Ru1 Ru 0.41913 0.41913 0.41913 1.00000
Ru2 Ru 0.87928 0.87928 0.87928 1.00000
Ru3 Ru 0.74308 0.74308 0.74308 1.00000
Ru4 Ru 0.28193 0.28193 0.28193 1.00000
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