FeS3F2
Alexandria ALEXAlex-ID: agm072012172 · 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
AB2C3_570_spg65
FeF3 FeS11 FeF2
2024-09-13 13:19:07.488052
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072012172).
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 agm072012172
data_agm072012172
_cell_length_a 3.23545
_cell_length_b 6.17547
_cell_length_c 6.87267
_cell_angle_alpha 117.22375
_cell_angle_beta 80.31575
_cell_angle_gamma 89.95825
_cell_volume 119.89387
_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
Fe1 Fe 0.03524 0.01492 0.05672 1.00000
S1 S 0.13426 0.30134 0.85599 1.00000
S2 S 0.94011 0.89430 0.38196 1.00000
S3 S 0.81709 0.23821 0.60496 1.00000
F1 F 0.45766 0.24790 0.20596 1.00000
F2 F 0.61604 0.80327 0.89436 1.00000
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