CdFe(PS3)2
Alexandria ALEXAlex-ID: agm005507089 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_47_spg5
FePS CdPS3 FeS2 P4S7
2023-03-20 12:30:26.011202
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507089).
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 agm005507089
data_agm005507089
_cell_length_a 6.12841
_cell_length_b 6.12841
_cell_length_c 7.39144
_cell_angle_alpha 82.05978
_cell_angle_beta 82.05978
_cell_angle_gamma 120.20831
_cell_volume 230.50696
_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 0.33120 0.66880 0.00000 1.00000
Fe1 Fe 0.67876 0.32124 0.00000 1.00000
P1 P 0.04769 0.04948 0.84344 1.00000
P2 P 0.95052 0.95231 0.15656 1.00000
S1 S 0.40951 0.10507 0.76718 1.00000
S2 S 0.04442 0.38335 0.76763 1.00000
S3 S 0.61665 0.95558 0.23237 1.00000
S4 S 0.89493 0.59049 0.23282 1.00000
S5 S 0.76192 0.73560 0.77466 1.00000
S6 S 0.26440 0.23808 0.22534 1.00000
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