Sm3BiAs2
Alexandria ALEXAlex-ID: agm032794331 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
SmBi SmAs
2025-04-13 12:45:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032794331).
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 agm032794331
data_agm032794331
_cell_length_a 14.31885
_cell_length_b 13.65521
_cell_length_c 7.49846
_cell_angle_alpha 79.40242
_cell_angle_beta 69.61714
_cell_angle_gamma 30.98043
_cell_volume 687.16363
_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 0.67129 0.16869 0.81298 1.00000
Sm2 Sm 0.16869 0.67129 0.34704 1.00000
Sm3 Sm 0.57871 0.08131 0.43702 1.00000
Sm4 Sm 0.08131 0.57871 0.90296 1.00000
Sm5 Sm 0.51506 0.98494 0.98494 1.00000
Sm6 Sm 0.98494 0.51506 0.51506 1.00000
Sm7 Sm 0.90296 0.43702 0.08131 1.00000
Sm8 Sm 0.43702 0.90296 0.57871 1.00000
Sm9 Sm 0.34704 0.81298 0.16869 1.00000
Sm10 Sm 0.81298 0.34704 0.67129 1.00000
Sm11 Sm 0.73494 0.26506 0.26506 1.00000
Sm12 Sm 0.26506 0.73494 0.73494 1.00000
Bi1 Bi 0.91615 0.91615 0.08385 1.00000
Bi2 Bi 0.33385 0.33385 0.16615 1.00000
Bi3 Bi 0.16615 0.16615 0.33385 1.00000
Bi4 Bi 0.08385 0.08385 0.91615 1.00000
As1 As 0.00134 0.00134 0.49866 1.00000
As2 As 0.41572 0.41572 0.58428 1.00000
As3 As 0.83428 0.83428 0.66572 1.00000
As4 As 0.24866 0.24866 0.75134 1.00000
As5 As 0.75134 0.75134 0.24866 1.00000
As6 As 0.66572 0.66572 0.83428 1.00000
As7 As 0.58428 0.58428 0.41572 1.00000
As8 As 0.49866 0.49866 0.00134 1.00000
