SmMn2CuH8
Alexandria ALEXAlex-ID: agm007728833 · 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
ABC2D8_315_spg2
MnH2 SmMnH6 Cu
2024-05-29 08:19:25.941008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007728833).
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 agm007728833
data_agm007728833
_cell_length_a 3.61473
_cell_length_b 4.88515
_cell_length_c 5.69787
_cell_angle_alpha 98.65217
_cell_angle_beta 98.43322
_cell_angle_gamma 97.18043
_cell_volume 97.27634
_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
Sm1 Sm 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.52095 0.59384 0.77107 1.00000
Mn2 Mn 0.47905 0.40616 0.22893 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.59984 0.95461 0.78619 1.00000
H2 H 0.29900 0.31786 0.90473 1.00000
H3 H 0.03833 0.65933 0.75905 1.00000
H4 H 0.96167 0.34067 0.24095 1.00000
H5 H 0.53987 0.31282 0.54004 1.00000
H6 H 0.46013 0.68718 0.45996 1.00000
H7 H 0.40016 0.04539 0.21381 1.00000
H8 H 0.70100 0.68214 0.09527 1.00000
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