KAcS14
Alexandria ALEXAlex-ID: agm005757555 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_108_spg74
AcS2 KS12
2023-07-21 05:17:30.656508
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757555).
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 agm005757555
data_agm005757555
_cell_length_a 11.13646
_cell_length_b 14.45762
_cell_length_c 14.45762
_cell_angle_alpha 36.68603
_cell_angle_beta 67.35083
_cell_angle_gamma 67.35081
_cell_volume 1271.09028
_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 0.25000 0.42863 0.07137 1.00000
K2 K 0.75000 0.57137 0.92863 1.00000
Ac1 Ac 0.50000 0.00000 0.50000 1.00000
Ac2 Ac 0.00000 0.00000 0.50000 1.00000
S1 S 0.57224 0.40096 0.45452 1.00000
S2 S 0.42776 0.59904 0.54548 1.00000
S3 S 0.07224 0.95452 0.90096 1.00000
S4 S 0.92776 0.04548 0.09904 1.00000
S5 S 0.19278 0.99637 0.61805 1.00000
S6 S 0.80722 0.00363 0.38195 1.00000
S7 S 0.69278 0.11805 0.49637 1.00000
S8 S 0.30722 0.88195 0.50363 1.00000
S9 S 0.10891 0.10486 0.67734 1.00000
S10 S 0.89109 0.89514 0.32266 1.00000
S11 S 0.60891 0.17734 0.60486 1.00000
S12 S 0.39109 0.82266 0.39514 1.00000
S13 S 0.87921 0.47299 0.17187 1.00000
S14 S 0.52406 0.52701 0.82813 1.00000
S15 S 0.37921 0.67187 0.97299 1.00000
S16 S 0.02406 0.32813 0.02701 1.00000
S17 S 0.12079 0.52701 0.82813 1.00000
S18 S 0.47594 0.47299 0.17187 1.00000
S19 S 0.62079 0.32813 0.02701 1.00000
S20 S 0.97594 0.67187 0.97299 1.00000
S21 S 0.50219 0.83177 0.82118 1.00000
S22 S 0.15514 0.16823 0.17882 1.00000
S23 S 0.00219 0.32118 0.33177 1.00000
S24 S 0.65514 0.67882 0.66823 1.00000
S25 S 0.49781 0.16823 0.17882 1.00000
S26 S 0.84486 0.83177 0.82118 1.00000
S27 S 0.99781 0.67882 0.66823 1.00000
S28 S 0.34486 0.32118 0.33177 1.00000
