CdFe3(SnS4)2
Alexandria ALEXAlex-ID: agm005237287 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D8_187_spg160
FeS FeS2 CdS SnS
2023-05-06 21:23:43.932053
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237287).
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 agm005237287
data_agm005237287
_cell_length_a 7.26749
_cell_length_b 7.26749
_cell_length_c 7.26749
_cell_angle_alpha 121.02086
_cell_angle_beta 119.02949
_cell_angle_gamma 89.96506
_cell_volume 271.21173
_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
Cd1 Cd 0.76646 0.26646 0.50000 1.00000
Fe1 Fe 0.99609 0.99609 0.00000 1.00000
Fe2 Fe 0.37311 0.62115 0.24804 1.00000
Fe3 Fe 0.37311 0.12506 0.75196 1.00000
Sn1 Sn 0.87638 0.62694 0.24944 1.00000
Sn2 Sn 0.37750 0.62694 0.75056 1.00000
S1 S 0.14632 0.90654 0.76022 1.00000
S2 S 0.14632 0.38609 0.23978 1.00000
S3 S 0.59076 0.87583 0.71493 1.00000
S4 S 0.16090 0.87583 0.28507 1.00000
S5 S 0.59315 0.34534 0.75219 1.00000
S6 S 0.59315 0.84095 0.24781 1.00000
S7 S 0.18217 0.37838 0.80379 1.00000
S8 S 0.57459 0.37838 0.19621 1.00000
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