CaLa2Sm3
Alexandria ALEXAlex-ID: agm017370012 · 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
AB2C3_851_spg12
La3Sm5 LaSm Ca
2025-04-13 13:40:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017370012).
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 agm017370012
data_agm017370012
_cell_length_a 9.78763
_cell_length_b 9.78763
_cell_length_c 10.64710
_cell_angle_alpha 57.79639
_cell_angle_beta 122.20361
_cell_angle_gamma 149.37647
_cell_volume 433.05052
_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
Ca1 Ca 0.08339 0.91661 0.95628 1.00000
Ca2 Ca 0.91661 0.08339 0.04372 1.00000
La1 La 0.58962 0.41038 0.22809 1.00000
La2 La 0.41038 0.58962 0.77191 1.00000
La3 La 0.24636 0.75364 0.86441 1.00000
La4 La 0.75364 0.24636 0.13559 1.00000
Sm1 Sm 0.74807 0.25193 0.61890 1.00000
Sm2 Sm 0.08596 0.91404 0.46531 1.00000
Sm3 Sm 0.41755 0.58245 0.30389 1.00000
Sm4 Sm 0.58245 0.41755 0.69611 1.00000
Sm5 Sm 0.91404 0.08596 0.53469 1.00000
Sm6 Sm 0.25193 0.74807 0.38110 1.00000
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