K2PaCoS5
Alexandria ALEXAlex-ID: agm005159804 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_218_spg36
KPaS3 Co3S4 K3PaS4 CoS2
2023-01-19 13:53:31.998900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159804).
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 agm005159804
data_agm005159804
_cell_length_a 4.01408
_cell_length_b 9.67908
_cell_length_c 13.36020
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.96761
_cell_volume 507.79689
_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 0.88140 0.76280 0.84873 1.00000
K2 K 0.12671 0.25342 0.69317 1.00000
K3 K 0.11860 0.23720 0.34873 1.00000
K4 K 0.87329 0.74658 0.19317 1.00000
Pa1 Pa 0.80202 0.60403 0.52848 1.00000
Pa2 Pa 0.19798 0.39597 0.02848 1.00000
Co1 Co 0.57694 0.15388 0.91326 1.00000
Co2 Co 0.42306 0.84612 0.41326 1.00000
S1 S 0.32947 0.65894 0.02059 1.00000
S2 S 0.69350 0.38699 0.89323 1.00000
S3 S 0.50933 0.01866 0.79103 1.00000
S4 S 0.31495 0.62991 0.65812 1.00000
S5 S 0.94309 0.88618 0.47737 1.00000
S6 S 0.67053 0.34106 0.52059 1.00000
S7 S 0.30650 0.61301 0.39323 1.00000
S8 S 0.49067 0.98134 0.29103 1.00000
S9 S 0.68505 0.37009 0.15812 1.00000
S10 S 0.05691 0.11382 0.97737 1.00000
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