K3InS3
Alexandria ALEXAlex-ID: agm014107759 · 空间群: Cmce (#64)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_97_spg64
K3InS3
2025-01-03 14:26:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014107759).
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 agm014107759
data_agm014107759
_cell_length_a 10.36541
_cell_length_b 10.36541
_cell_length_c 12.62132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 139.46341
_cell_volume 881.34614
_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 0.63807 0.63807 0.65514 1.00000
K2 K 0.86193 0.86193 0.15514 1.00000
K3 K 0.13807 0.13807 0.84486 1.00000
K4 K 0.36193 0.36193 0.34486 1.00000
K5 K 0.32622 0.96382 0.13175 1.00000
K6 K 0.17378 0.53618 0.63175 1.00000
K7 K 0.46382 0.82622 0.36825 1.00000
K8 K 0.03618 0.67378 0.86825 1.00000
K9 K 0.67378 0.03618 0.86825 1.00000
K10 K 0.82622 0.46382 0.36825 1.00000
K11 K 0.53618 0.17378 0.63175 1.00000
K12 K 0.96382 0.32622 0.13175 1.00000
In1 In 0.58965 0.41035 0.00000 1.00000
In2 In 0.91035 0.08965 0.50000 1.00000
In3 In 0.41035 0.58965 0.00000 1.00000
In4 In 0.08965 0.91035 0.50000 1.00000
S1 S 0.19958 0.19958 0.59562 1.00000
S2 S 0.30042 0.30042 0.09562 1.00000
S3 S 0.69958 0.69958 0.90438 1.00000
S4 S 0.80042 0.80042 0.40438 1.00000
S5 S 0.85823 0.54616 0.11797 1.00000
S6 S 0.64177 0.95384 0.61797 1.00000
S7 S 0.04616 0.35823 0.38203 1.00000
S8 S 0.45384 0.14177 0.88203 1.00000
S9 S 0.14177 0.45384 0.88203 1.00000
S10 S 0.35823 0.04616 0.38203 1.00000
S11 S 0.95384 0.64177 0.61797 1.00000
S12 S 0.54616 0.85823 0.11797 1.00000
