MnH6Ir2Ru
Alexandria ALEXAlex-ID: agm007705297 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_420_spg15
IrRu3 Mn3Ir5 H2
2024-03-15 22:26:34.888517
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007705297).
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 agm007705297
data_agm007705297
_cell_length_a 5.78124
_cell_length_b 5.78124
_cell_length_c 4.96739
_cell_angle_alpha 81.36794
_cell_angle_beta 81.36794
_cell_angle_gamma 96.93636
_cell_volume 160.53043
_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 0.79967 0.20033 0.25000 1.00000
Mn2 Mn 0.20033 0.79967 0.75000 1.00000
H1 H 0.45012 0.86844 0.37450 1.00000
H2 H 0.13156 0.54988 0.12550 1.00000
H3 H 0.54988 0.13156 0.62550 1.00000
H4 H 0.86844 0.45012 0.87450 1.00000
H5 H 0.20187 0.10314 0.50367 1.00000
H6 H 0.89686 0.79813 0.99633 1.00000
H7 H 0.79813 0.89686 0.49633 1.00000
H8 H 0.10314 0.20187 0.00367 1.00000
H9 H 0.50574 0.33106 0.13070 1.00000
H10 H 0.66894 0.49426 0.36930 1.00000
H11 H 0.49426 0.66894 0.86930 1.00000
H12 H 0.33106 0.50574 0.63070 1.00000
Ir1 Ir 0.06198 0.30943 0.67242 1.00000
Ir2 Ir 0.69057 0.93802 0.82758 1.00000
Ir3 Ir 0.93802 0.69057 0.32758 1.00000
Ir4 Ir 0.30943 0.06198 0.17242 1.00000
Ru1 Ru 0.40211 0.59789 0.25000 1.00000
Ru2 Ru 0.59789 0.40211 0.75000 1.00000
获取直接链接