Sm3TcHS
Alexandria ALEXAlex-ID: agm007653591 · 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_373_spg11
Sm6S5 SmTc2 SmH2 Sm
2024-03-17 00:59:14.987551
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007653591).
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 agm007653591
data_agm007653591
_cell_length_a 3.80747
_cell_length_b 8.80951
_cell_length_c 8.53927
_cell_angle_alpha 67.07613
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.80289
_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 0.25000 0.36714 0.89584 1.00000
Sm2 Sm 0.75000 0.63286 0.10416 1.00000
Sm3 Sm 0.75000 0.30569 0.54305 1.00000
Sm4 Sm 0.25000 0.69431 0.45695 1.00000
Sm5 Sm 0.25000 0.89416 0.73635 1.00000
Sm6 Sm 0.75000 0.10584 0.26365 1.00000
Tc1 Tc 0.75000 0.05752 0.91773 1.00000
Tc2 Tc 0.25000 0.94248 0.08227 1.00000
H1 H 0.75000 0.58788 0.39403 1.00000
H2 H 0.25000 0.41212 0.60597 1.00000
S1 S 0.75000 0.63735 0.75722 1.00000
S2 S 0.25000 0.36265 0.24278 1.00000
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