NdSm5Se6
Alexandria ALEXAlex-ID: agm003676601 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_83_spg12
NdSm4Se5 SmSe
2022-04-10 02:54:08.455774
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676601).
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 agm003676601
data_agm003676601
_cell_length_a 7.23216
_cell_length_b 7.24263
_cell_length_c 7.25733
_cell_angle_alpha 60.06701
_cell_angle_beta 80.35051
_cell_angle_gamma 70.37141
_cell_volume 310.28800
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.50000 0.16441 0.67119 1.00000
Sm2 Sm 0.00000 0.33359 0.33282 1.00000
Sm3 Sm 0.50000 0.50000 0.00000 1.00000
Sm4 Sm 0.00000 0.66641 0.66718 1.00000
Sm5 Sm 0.50000 0.83559 0.32881 1.00000
Se1 Se 0.74767 0.08404 0.33679 1.00000
Se2 Se 0.25233 0.57917 0.33679 1.00000
Se3 Se 0.25035 0.25318 1.00000 1.00000
Se4 Se 0.74965 0.74682 0.00000 1.00000
Se5 Se 0.74767 0.42083 0.66321 1.00000
Se6 Se 0.25233 0.91596 0.66321 1.00000
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