SmMn(H3Au)2
Alexandria ALEXAlex-ID: agm007998329 · 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_573_spg15
Sm14Au51 SmMnH6 MnAu4 H6Au
2024-02-11 10:11:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007998329).
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 agm007998329
data_agm007998329
_cell_length_a 7.01844
_cell_length_b 7.01844
_cell_length_c 4.50578
_cell_angle_alpha 90.45188
_cell_angle_beta 90.45188
_cell_angle_gamma 106.83573
_cell_volume 212.41647
_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 0.33208 0.66792 0.75000 1.00000
Sm2 Sm 0.66792 0.33208 0.25000 1.00000
Mn1 Mn 0.90888 0.09112 0.75000 1.00000
Mn2 Mn 0.09112 0.90888 0.25000 1.00000
H1 H 0.26423 0.93242 0.54157 1.00000
H2 H 0.06758 0.73577 0.95843 1.00000
H3 H 0.73577 0.06758 0.45843 1.00000
H4 H 0.93242 0.26423 0.04157 1.00000
H5 H 0.37036 0.38718 0.48651 1.00000
H6 H 0.61282 0.62964 0.01349 1.00000
H7 H 0.62964 0.61282 0.51349 1.00000
H8 H 0.38718 0.37036 0.98651 1.00000
H9 H 0.58248 0.15678 0.77541 1.00000
H10 H 0.84322 0.41752 0.72459 1.00000
H11 H 0.41752 0.84322 0.22459 1.00000
H12 H 0.15678 0.58248 0.27541 1.00000
Au1 Au 0.14901 0.32477 0.26599 1.00000
Au2 Au 0.67523 0.85099 0.23401 1.00000
Au3 Au 0.85099 0.67523 0.73401 1.00000
Au4 Au 0.32477 0.14901 0.76599 1.00000
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