CaSm6
Alexandria ALEXAlex-ID: agm005406311 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6_105_spg229
Sm Ca
2022-12-15 15:57:56.480161
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005406311).
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 agm005406311
data_agm005406311
_cell_length_a 7.14266
_cell_length_b 7.14266
_cell_length_c 7.14266
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 280.51579
_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 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.25000 0.75000 0.50000 1.00000
Sm2 Sm 0.50000 0.75000 0.25000 1.00000
Sm3 Sm 0.25000 0.50000 0.75000 1.00000
Sm4 Sm 0.75000 0.25000 0.50000 1.00000
Sm5 Sm 0.50000 0.25000 0.75000 1.00000
Sm6 Sm 0.75000 0.50000 0.25000 1.00000
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