K2PaGaS5
Alexandria ALEXAlex-ID: agm005158799 · 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_219_spg36
KGaS2 KPaS3
2023-01-19 13:53:37.114818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158799).
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 agm005158799
data_agm005158799
_cell_length_a 4.05570
_cell_length_b 9.45586
_cell_length_c 13.96065
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.38352
_cell_volume 522.93685
_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 0.87909 0.75818 0.83212 1.00000
K2 K 0.09997 0.19995 0.66867 1.00000
K3 K 0.12091 0.24182 0.33212 1.00000
K4 K 0.90003 0.80005 0.16867 1.00000
Pa1 Pa 0.79224 0.58449 0.53152 1.00000
Pa2 Pa 0.20776 0.41551 0.03152 1.00000
Ga1 Ga 0.56675 0.13350 0.92084 1.00000
Ga2 Ga 0.43325 0.86650 0.42084 1.00000
S1 S 0.34015 0.68030 0.00861 1.00000
S2 S 0.69465 0.38929 0.90000 1.00000
S3 S 0.50570 0.01140 0.78907 1.00000
S4 S 0.29628 0.59256 0.65351 1.00000
S5 S 0.94188 0.88377 0.51963 1.00000
S6 S 0.65985 0.31970 0.50861 1.00000
S7 S 0.30535 0.61071 0.40000 1.00000
S8 S 0.49430 0.98860 0.28907 1.00000
S9 S 0.70372 0.40744 0.15351 1.00000
S10 S 0.05812 0.11623 0.01963 1.00000
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