K2CoPdS4
Alexandria ALEXAlex-ID: agm004770140 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_702_spg70
K2PdS2 K2PdS4 Co3S4
2023-01-30 18:22:43.608574
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770140).
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 agm004770140
data_agm004770140
_cell_length_a 5.56160
_cell_length_b 7.05978
_cell_length_c 11.02412
_cell_angle_alpha 84.29777
_cell_angle_beta 75.38948
_cell_angle_gamma 66.80303
_cell_volume 384.98871
_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
K1 K 0.18242 0.00000 0.63517 1.00000
K2 K 0.81758 0.00000 0.36483 1.00000
K3 K 0.56758 0.50000 0.86483 1.00000
K4 K 0.93242 0.50000 0.13517 1.00000
Co1 Co 0.25000 0.50000 0.50000 1.00000
Co2 Co 0.50000 0.00000 0.00000 1.00000
Pd1 Pd 0.75000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.00000 1.00000
S1 S 0.31775 0.80946 0.11794 1.00000
S2 S 0.24515 0.19054 0.88206 1.00000
S3 S 0.87280 0.80946 0.88206 1.00000
S4 S 0.56431 0.19054 0.11794 1.00000
S5 S 0.43225 0.69054 0.38206 1.00000
S6 S 0.50485 0.30946 0.61794 1.00000
S7 S 0.87720 0.69054 0.61794 1.00000
S8 S 0.18569 0.30946 0.38206 1.00000
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