KPS2
Alexandria ALEXAlex-ID: agm005648712 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9494_spg1
K3P4S9 K2PS3 P
2023-07-13 09:57:34.894812
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648712).
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 agm005648712
data_agm005648712
_cell_length_a 6.57881
_cell_length_b 6.62439
_cell_length_c 7.26477
_cell_angle_alpha 77.89990
_cell_angle_beta 60.42164
_cell_angle_gamma 95.26302
_cell_volume 262.03708
_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 0.18129 0.20446 0.55333 1.00000
K2 K 0.74809 0.72584 0.48525 1.00000
P1 P 0.49020 0.78844 0.11985 1.00000
P2 P 0.38504 0.02837 0.93970 1.00000
S1 S 0.26864 0.73236 0.45270 1.00000
S2 S 0.27063 0.70493 0.97522 1.00000
S3 S 0.12150 0.16591 0.10214 1.00000
S4 S 0.64562 0.18794 0.62481 1.00000
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