KBaS14
Alexandria ALEXAlex-ID: agm005757418 · 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_125_spg74
BaS5 KS5 BaS18
2023-07-23 23:02:35.987834
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757418).
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 agm005757418
data_agm005757418
_cell_length_a 12.11387
_cell_length_b 12.11387
_cell_length_c 12.11387
_cell_angle_alpha 143.08138
_cell_angle_beta 96.66438
_cell_angle_gamma 94.84481
_cell_volume 1012.70933
_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 0.18640 0.75000 0.43640 1.00000
K2 K 0.81360 0.25000 0.56360 1.00000
Ba1 Ba 0.50000 0.00000 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.50000 1.00000
S1 S 0.20996 0.30936 0.90060 1.00000
S2 S 0.79004 0.69064 0.09940 1.00000
S3 S 0.90877 0.80936 0.09940 1.00000
S4 S 0.09123 0.19064 0.90060 1.00000
S5 S 0.45722 0.84646 0.61076 1.00000
S6 S 0.54278 0.15354 0.38924 1.00000
S7 S 0.73570 0.34646 0.38924 1.00000
S8 S 0.26430 0.65354 0.61076 1.00000
S9 S 0.72480 0.89694 0.82787 1.00000
S10 S 0.27520 0.10306 0.17213 1.00000
S11 S 0.56907 0.39694 0.17213 1.00000
S12 S 0.43093 0.60306 0.82787 1.00000
S13 S 0.17228 0.62377 0.07126 1.00000
S14 S 0.82772 0.89898 0.45150 1.00000
S15 S 0.05252 0.12377 0.45150 1.00000
S16 S 0.94748 0.39898 0.07126 1.00000
S17 S 0.82772 0.37623 0.92874 1.00000
S18 S 0.17228 0.10102 0.54850 1.00000
S19 S 0.94748 0.87623 0.54850 1.00000
S20 S 0.05252 0.60102 0.92874 1.00000
S21 S 0.80033 0.14395 0.13766 1.00000
S22 S 0.19967 0.33732 0.34361 1.00000
S23 S 0.50629 0.64395 0.34361 1.00000
S24 S 0.49371 0.83732 0.13766 1.00000
S25 S 0.19967 0.85605 0.86234 1.00000
S26 S 0.80033 0.66268 0.65639 1.00000
S27 S 0.49371 0.35605 0.65639 1.00000
S28 S 0.50629 0.16268 0.86234 1.00000
