Sm4Bi4S8O3F
Alexandria ALEXAlex-ID: agm011006763 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D4E8_0_spg121
Sm2SO2 Bi2S3 SmSF Bi
2025-03-12 09:06:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011006763).
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 agm011006763
data_agm011006763
_cell_length_a 14.35194
_cell_length_b 14.35194
_cell_length_c 14.35194
_cell_angle_alpha 157.31123
_cell_angle_beta 157.31123
_cell_angle_gamma 32.30369
_cell_volume 439.47718
_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 0.21565 0.69277 0.00000 1.00000
Sm2 Sm 0.69277 0.21565 0.00000 1.00000
Sm3 Sm 0.78435 0.78435 0.47712 1.00000
Sm4 Sm 0.30723 0.30723 0.52288 1.00000
Bi1 Bi 0.56372 0.56372 0.50230 1.00000
Bi2 Bi 0.06143 0.06143 0.49770 1.00000
Bi3 Bi 0.43628 0.93857 0.00000 1.00000
Bi4 Bi 0.93857 0.43628 0.00000 1.00000
S1 S 0.05772 0.55140 0.00000 1.00000
S2 S 0.55140 0.05772 0.00000 1.00000
S3 S 0.94228 0.94228 0.49368 1.00000
S4 S 0.44860 0.44860 0.50632 1.00000
S5 S 0.65869 0.65869 0.50264 1.00000
S6 S 0.15605 0.15605 0.49736 1.00000
S7 S 0.34131 0.84395 0.00000 1.00000
S8 S 0.84395 0.34131 0.00000 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.00000 0.50000 0.50000 1.00000
O3 O 0.50000 0.00000 0.50000 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
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