K2PaAlS5
Alexandria ALEXAlex-ID: agm005159902 · 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_78_spg36
KPaS3 KAlS2
2023-01-06 14:25:41.739131
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159902).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005159902
data_agm005159902
_cell_length_a 4.04692
_cell_length_b 9.38689
_cell_length_c 14.12146
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.44850
_cell_volume 523.83381
_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 0.87999 0.75997 0.83287 1.00000
K2 K 0.09516 0.19032 0.66678 1.00000
K3 K 0.12001 0.24003 0.33287 1.00000
K4 K 0.90484 0.80968 0.16678 1.00000
Pa1 Pa 0.79060 0.58120 0.53324 1.00000
Pa2 Pa 0.20940 0.41880 0.03324 1.00000
Al1 Al 0.56834 0.13669 0.92029 1.00000
Al2 Al 0.43166 0.86331 0.42029 1.00000
S1 S 0.34248 0.68496 0.00916 1.00000
S2 S 0.69456 0.38913 0.90298 1.00000
S3 S 0.50699 0.01398 0.79172 1.00000
S4 S 0.29546 0.59091 0.65391 1.00000
S5 S 0.94125 0.88250 0.51302 1.00000
S6 S 0.65752 0.31504 0.50916 1.00000
S7 S 0.30544 0.61087 0.40298 1.00000
S8 S 0.49301 0.98602 0.29172 1.00000
S9 S 0.70454 0.40909 0.15391 1.00000
S10 S 0.05875 0.11750 0.01302 1.00000
获取直接链接