SmFeB2
Alexandria ALEXAlex-ID: agm003620102 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_469_spg62
Sm2B5 Sm5(FeB3)2 Sm(FeB)4
2022-04-14 04:18:19.945236
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003620102).
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 agm003620102
data_agm003620102
_cell_length_a 3.22059
_cell_length_b 6.73258
_cell_length_c 9.46233
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 205.17021
_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 0.75000 0.62954 0.35830 1.00000
Sm2 Sm 0.75000 0.12954 0.14170 1.00000
Sm3 Sm 0.25000 0.37046 0.64170 1.00000
Sm4 Sm 0.25000 0.87046 0.85830 1.00000
Fe1 Fe 0.25000 0.00603 0.40866 1.00000
Fe2 Fe 0.75000 0.99397 0.59134 1.00000
Fe3 Fe 0.25000 0.50603 0.09134 1.00000
Fe4 Fe 0.75000 0.49397 0.90866 1.00000
B1 B 0.75000 0.72326 0.07996 1.00000
B2 B 0.25000 0.27674 0.92004 1.00000
B3 B 0.75000 0.22326 0.42004 1.00000
B4 B 0.25000 0.77674 0.57996 1.00000
B5 B 0.75000 0.20201 0.84923 1.00000
B6 B 0.25000 0.29799 0.34923 1.00000
B7 B 0.75000 0.70201 0.65077 1.00000
B8 B 0.25000 0.79799 0.15077 1.00000
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