Fe3Ag8S3
Alexandria ALEXAlex-ID: agm008458410 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_195_spg12
Ag FeS
2024-06-27 20:54:42.241166
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008458410).
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 agm008458410
data_agm008458410
_cell_length_a 9.51881
_cell_length_b 9.51881
_cell_length_c 6.83792
_cell_angle_alpha 90.41398
_cell_angle_beta 90.41398
_cell_angle_gamma 24.40285
_cell_volume 255.96769
_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 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.24896 0.24896 0.89256 1.00000
Fe3 Fe 0.75104 0.75104 0.10744 1.00000
Ag1 Ag 0.89000 0.89000 0.26434 1.00000
Ag2 Ag 0.11000 0.11000 0.73566 1.00000
Ag3 Ag 0.12992 0.12992 0.14651 1.00000
Ag4 Ag 0.87008 0.87008 0.85349 1.00000
Ag5 Ag 0.48264 0.48264 0.75732 1.00000
Ag6 Ag 0.51736 0.51736 0.24268 1.00000
Ag7 Ag 0.65394 0.65394 0.43813 1.00000
Ag8 Ag 0.34606 0.34606 0.56187 1.00000
S1 S 0.73312 0.73312 0.75356 1.00000
S2 S 0.26688 0.26688 0.24644 1.00000
S3 S 0.00000 0.00000 0.50000 1.00000
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