K6PaS8
Alexandria ALEXAlex-ID: agm072866433 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_86_spg148
K3PaS4 K2S3 KS
2024-10-07 10:18:57.285579
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072866433).
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 agm072866433
data_agm072866433
_cell_length_a 8.31126
_cell_length_b 7.98511
_cell_length_c 8.87469
_cell_angle_alpha 75.71375
_cell_angle_beta 64.46952
_cell_angle_gamma 67.78214
_cell_volume 489.52839
_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 0.47990 0.25842 0.98528 1.00000
K2 K 0.32211 0.88979 0.52876 1.00000
K3 K 0.93574 0.50758 0.25187 1.00000
K4 K 0.52010 0.74158 0.01472 1.00000
K5 K 0.67789 0.11021 0.47124 1.00000
K6 K 0.06426 0.49242 0.74813 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
S1 S 0.87420 0.02153 0.74227 1.00000
S2 S 0.12580 0.97847 0.25773 1.00000
S3 S 0.69889 0.90170 0.19107 1.00000
S4 S 0.91017 0.25412 0.59030 1.00000
S5 S 0.20985 0.66837 0.92913 1.00000
S6 S 0.30111 0.09830 0.80893 1.00000
S7 S 0.08983 0.74588 0.40970 1.00000
S8 S 0.79015 0.33163 0.07087 1.00000
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