BiS7
Alexandria ALEXAlex-ID: agm036083745 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7_286_spg1
BiS12 Bi2S3
2025-03-01 00:05:46.299735
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036083745).
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 agm036083745
data_agm036083745
_cell_length_a 7.61550
_cell_length_b 8.05549
_cell_length_c 10.45250
_cell_angle_alpha 94.25171
_cell_angle_beta 83.74951
_cell_angle_gamma 104.74241
_cell_volume 615.71019
_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
Bi1 Bi 0.53359 0.40874 0.93960 1.00000
Bi2 Bi 0.00856 0.90596 0.95215 1.00000
S1 S 0.54104 0.96917 0.45136 1.00000
S2 S 0.84798 0.07733 0.21436 1.00000
S3 S 0.77792 0.58112 0.62331 1.00000
S4 S 0.17041 0.83663 0.72990 1.00000
S5 S 0.89902 0.54953 0.99070 1.00000
S6 S 0.49122 0.66080 0.10785 1.00000
S7 S 0.29448 0.97823 0.09086 1.00000
S8 S 0.15500 0.27442 0.95095 1.00000
S9 S 0.53398 0.18864 0.39751 1.00000
S10 S 0.75117 0.88898 0.32642 1.00000
S11 S 0.49421 0.86944 0.00383 1.00000
S12 S 0.02408 0.40960 0.85143 1.00000
S13 S 0.53435 0.57013 0.73160 1.00000
S14 S 0.94296 0.83128 0.63815 1.00000
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