SbS2N
Alexandria ALEXAlex-ID: agm005267380 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8721_spg2
Sb(SN)2 SbS2
2023-05-07 10:24:53.109402
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267380).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005267380
data_agm005267380
_cell_length_a 5.83282
_cell_length_b 7.76180
_cell_length_c 10.09639
_cell_angle_alpha 84.05442
_cell_angle_beta 73.44500
_cell_angle_gamma 69.72358
_cell_volume 410.99088
_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 0.11489 0.30993 0.37484 1.00000
Sb2 Sb 0.88511 0.69007 0.62516 1.00000
Sb3 Sb 0.65482 0.13100 0.10170 1.00000
Sb4 Sb 0.34518 0.86900 0.89830 1.00000
S1 S 0.63666 0.06713 0.60340 1.00000
S2 S 0.36334 0.93287 0.39660 1.00000
S3 S 0.08947 0.23691 0.72482 1.00000
S4 S 0.91053 0.76309 0.27518 1.00000
S5 S 0.53034 0.35422 0.28921 1.00000
S6 S 0.46966 0.64578 0.71079 1.00000
S7 S 0.22257 0.20482 0.10019 1.00000
S8 S 0.77743 0.79518 0.89981 1.00000
N1 N 0.08001 0.36770 0.59951 1.00000
N2 N 0.91999 0.63230 0.40049 1.00000
N3 N 0.37075 0.08999 0.72628 1.00000
N4 N 0.62925 0.91001 0.27372 1.00000
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