MnCr(H3Ru)2
Alexandria ALEXAlex-ID: agm007948993 · 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_461_spg2
Mn(H4Ru)2 MnH2 CrH2Ru Mn2H3Ru
2024-05-09 21:09:23.153962
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007948993).
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 agm007948993
data_agm007948993
_cell_length_a 4.53225
_cell_length_b 4.78975
_cell_length_c 4.76270
_cell_angle_alpha 80.46163
_cell_angle_beta 117.36302
_cell_angle_gamma 119.53124
_cell_volume 79.64534
_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 0.00000 0.50000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.50000 1.00000
H1 H 0.51578 0.86564 0.15276 1.00000
H2 H 0.48422 0.13436 0.84724 1.00000
H3 H 0.98140 0.14608 0.84430 1.00000
H4 H 0.68247 0.68930 0.68352 1.00000
H5 H 0.31753 0.31070 0.31648 1.00000
H6 H 0.01860 0.85392 0.15570 1.00000
Ru1 Ru 0.24657 0.34331 0.64965 1.00000
Ru2 Ru 0.75343 0.65669 0.35035 1.00000
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