KS14I
Alexandria ALEXAlex-ID: agm005756766 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_117_spg15
KS12 S8I KI
2023-07-21 05:06:23.104640
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756766).
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 agm005756766
data_agm005756766
_cell_length_a 11.58362
_cell_length_b 16.33960
_cell_length_c 16.33960
_cell_angle_alpha 22.09745
_cell_angle_beta 80.44789
_cell_angle_gamma 80.44789
_cell_volume 1146.64243
_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 0.50000 0.00000 0.50000 1.00000
K2 K 0.00000 0.00000 0.50000 1.00000
S1 S 0.62506 0.36070 0.28393 1.00000
S2 S 0.37494 0.63930 0.71607 1.00000
S3 S 0.12506 0.78393 0.86070 1.00000
S4 S 0.87494 0.21607 0.13930 1.00000
S5 S 0.06939 0.32181 0.42233 1.00000
S6 S 0.93061 0.67819 0.57767 1.00000
S7 S 0.56939 0.92234 0.82181 1.00000
S8 S 0.43061 0.07766 0.17819 1.00000
S9 S 0.05536 0.96318 0.78884 1.00000
S10 S 0.94464 0.03682 0.21116 1.00000
S11 S 0.55536 0.28884 0.46318 1.00000
S12 S 0.44464 0.71116 0.53682 1.00000
S13 S 0.82675 0.53706 0.33634 1.00000
S14 S 0.67765 0.48711 0.62753 1.00000
S15 S 0.32675 0.83634 0.03706 1.00000
S16 S 0.17765 0.12753 0.98711 1.00000
S17 S 0.17325 0.46294 0.66366 1.00000
S18 S 0.32235 0.51289 0.37247 1.00000
S19 S 0.67325 0.16366 0.96294 1.00000
S20 S 0.82235 0.87247 0.01289 1.00000
S21 S 0.50418 0.90876 0.95650 1.00000
S22 S 0.14043 0.05330 0.17757 1.00000
S23 S 0.00418 0.45650 0.40876 1.00000
S24 S 0.64043 0.67757 0.55330 1.00000
S25 S 0.49582 0.09124 0.04350 1.00000
S26 S 0.85957 0.94670 0.82243 1.00000
S27 S 0.99582 0.54350 0.59124 1.00000
S28 S 0.35957 0.32243 0.44670 1.00000
I1 I 0.25000 0.31260 0.18740 1.00000
I2 I 0.75000 0.68740 0.81260 1.00000
