KSc3(SeCl3)2
Alexandria ALEXAlex-ID: agm071524978 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_632_spg212
K3ScCl6 Sc2Se3 ScCl3
2024-09-09 17:28:55.882387
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071524978).
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 agm071524978
data_agm071524978
_cell_length_a 11.44085
_cell_length_b 11.44085
_cell_length_c 11.44085
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1497.52961
_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 0.62500 0.62500 0.62500 1.00000
K2 K 0.87500 0.37500 0.12500 1.00000
K3 K 0.37500 0.12500 0.87500 1.00000
K4 K 0.12500 0.87500 0.37500 1.00000
Sc1 Sc 0.62500 0.08048 0.16952 1.00000
Sc2 Sc 0.87500 0.91952 0.66952 1.00000
Sc3 Sc 0.37500 0.58048 0.33048 1.00000
Sc4 Sc 0.12500 0.41952 0.83048 1.00000
Sc5 Sc 0.16952 0.62500 0.08048 1.00000
Sc6 Sc 0.66952 0.87500 0.91952 1.00000
Sc7 Sc 0.33048 0.37500 0.58048 1.00000
Sc8 Sc 0.83048 0.12500 0.41952 1.00000
Sc9 Sc 0.08048 0.16952 0.62500 1.00000
Sc10 Sc 0.91952 0.66952 0.87500 1.00000
Sc11 Sc 0.58048 0.33048 0.37500 1.00000
Sc12 Sc 0.41952 0.83048 0.12500 1.00000
Se1 Se 0.89794 0.89794 0.89794 1.00000
Se2 Se 0.60206 0.10206 0.39794 1.00000
Se3 Se 0.10206 0.39794 0.60206 1.00000
Se4 Se 0.39794 0.60206 0.10206 1.00000
Se5 Se 0.14794 0.64794 0.85206 1.00000
Se6 Se 0.35206 0.35206 0.35206 1.00000
Se7 Se 0.64794 0.85206 0.14794 1.00000
Se8 Se 0.85206 0.14794 0.64794 1.00000
Cl1 Cl 0.15479 0.60370 0.30591 1.00000
Cl2 Cl 0.34521 0.39630 0.80591 1.00000
Cl3 Cl 0.84521 0.10370 0.19409 1.00000
Cl4 Cl 0.65479 0.89630 0.69409 1.00000
Cl5 Cl 0.30591 0.15479 0.60370 1.00000
Cl6 Cl 0.80591 0.34521 0.39630 1.00000
Cl7 Cl 0.19409 0.84521 0.10370 1.00000
Cl8 Cl 0.69409 0.65479 0.89630 1.00000
Cl9 Cl 0.60370 0.30591 0.15479 1.00000
Cl10 Cl 0.39630 0.80591 0.34521 1.00000
Cl11 Cl 0.10370 0.19409 0.84521 1.00000
Cl12 Cl 0.89630 0.69409 0.65479 1.00000
Cl13 Cl 0.85370 0.90479 0.44409 1.00000
Cl14 Cl 0.64630 0.09521 0.94409 1.00000
Cl15 Cl 0.35370 0.59521 0.55591 1.00000
Cl16 Cl 0.14630 0.40479 0.05591 1.00000
Cl17 Cl 0.40479 0.05591 0.14630 1.00000
Cl18 Cl 0.59521 0.55591 0.35370 1.00000
Cl19 Cl 0.09521 0.94409 0.64630 1.00000
Cl20 Cl 0.90479 0.44409 0.85370 1.00000
Cl21 Cl 0.55591 0.35370 0.59521 1.00000
Cl22 Cl 0.05591 0.14630 0.40479 1.00000
Cl23 Cl 0.44409 0.85370 0.90479 1.00000
Cl24 Cl 0.94409 0.64630 0.09521 1.00000
