SbSBr
Alexandria ALEXAlex-ID: agm073901002 · 空间群: P6_1 (#169)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_9581_spg148
SbSBr
2024-12-30 04:15:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073901002).
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 agm073901002
data_agm073901002
_cell_length_a 13.67622
_cell_length_b 13.67622
_cell_length_c 4.00263
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 648.34817
_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
Sb1 Sb 0.02706 0.39737 0.19519 1.00000
Sb2 Sb 0.60263 0.62969 0.52852 1.00000
Sb3 Sb 0.37031 0.97294 0.86186 1.00000
Sb4 Sb 0.97294 0.60263 0.69519 1.00000
Sb5 Sb 0.39737 0.37031 0.02852 1.00000
Sb6 Sb 0.62969 0.02706 0.36186 1.00000
S1 S 0.42545 0.87655 0.34952 1.00000
S2 S 0.12345 0.54890 0.68285 1.00000
S3 S 0.45110 0.57455 0.01618 1.00000
S4 S 0.57455 0.12345 0.84952 1.00000
S5 S 0.87655 0.45110 0.18285 1.00000
S6 S 0.54890 0.42545 0.51618 1.00000
Br1 Br 0.11409 0.77304 0.17812 1.00000
Br2 Br 0.22696 0.34105 0.51145 1.00000
Br3 Br 0.65895 0.88591 0.84479 1.00000
Br4 Br 0.88591 0.22696 0.67812 1.00000
Br5 Br 0.77304 0.65895 0.01145 1.00000
Br6 Br 0.34105 0.11409 0.34479 1.00000
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