K2Sc2TiS6
Alexandria ALEXAlex-ID: agm004580401 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D6_25_spg12
KScTiS4 KScS2
2022-06-25 00:37:45.660226
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580401).
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 agm004580401
data_agm004580401
_cell_length_a 6.38207
_cell_length_b 6.38207
_cell_length_c 7.81632
_cell_angle_alpha 98.11386
_cell_angle_beta 98.11386
_cell_angle_gamma 119.72795
_cell_volume 265.31526
_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 0.83029 0.16971 0.00000 1.00000
K2 K 0.16971 0.83029 0.00000 1.00000
Sc1 Sc 0.33285 0.66715 0.50000 1.00000
Sc2 Sc 0.66715 0.33285 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
S1 S 0.74497 0.74497 0.68580 1.00000
S2 S 0.06548 0.38345 0.68709 1.00000
S3 S 0.25503 0.25503 0.31420 1.00000
S4 S 0.38345 0.06548 0.68709 1.00000
S5 S 0.93452 0.61655 0.31291 1.00000
S6 S 0.61655 0.93452 0.31291 1.00000
获取直接链接