LiCa(SmSe2)2
Alexandria ALEXAlex-ID: agm004778045 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
LiSmSe2 LiSm3Se4 CaSe
2022-07-16 22:27:44.675323
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004778045).
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 agm004778045
data_agm004778045
_cell_length_a 4.14903
_cell_length_b 7.20986
_cell_length_c 7.15191
_cell_angle_alpha 70.62738
_cell_angle_beta 89.99994
_cell_angle_gamma 89.99994
_cell_volume 201.82881
_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
Li1 Li 0.00000 0.49999 0.50000 1.00000
Ca1 Ca 0.50000 0.50000 1.00000 1.00000
Sm1 Sm 0.00000 0.00000 1.00000 1.00000
Sm2 Sm 0.50000 0.00000 0.50000 1.00000
Se1 Se 0.00000 0.74566 0.74650 1.00000
Se2 Se 1.00000 0.25434 0.25350 1.00000
Se3 Se 0.50000 0.74508 0.25517 1.00000
Se4 Se 0.50000 0.25492 0.74482 1.00000
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