MnCuH3Ru
Alexandria ALEXAlex-ID: agm007650122 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_1_spg11
CuH4 Mn2H3Ru Ru Cu
2024-03-15 17:26:26.932008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007650122).
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 agm007650122
data_agm007650122
_cell_length_a 2.88077
_cell_length_b 4.85103
_cell_length_c 7.22963
_cell_angle_alpha 75.71743
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 97.90902
_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 0.25000 0.03894 0.17946 1.00000
Mn2 Mn 0.75000 0.96106 0.82054 1.00000
Cu1 Cu 0.25000 0.28003 0.47903 1.00000
Cu2 Cu 0.75000 0.71997 0.52097 1.00000
H1 H 0.75000 0.20575 0.32595 1.00000
H2 H 0.25000 0.79425 0.67405 1.00000
H3 H 0.25000 0.73555 0.02277 1.00000
H4 H 0.75000 0.26445 0.97723 1.00000
H5 H 0.75000 0.80234 0.27913 1.00000
H6 H 0.25000 0.19766 0.72087 1.00000
Ru1 Ru 0.25000 0.46198 0.84202 1.00000
Ru2 Ru 0.75000 0.53802 0.15798 1.00000
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