K2UGaS5
Alexandria ALEXAlex-ID: agm005158795 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
KUS3 KGaS2
2023-01-19 13:52:58.487439
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158795).
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 agm005158795
data_agm005158795
_cell_length_a 4.00685
_cell_length_b 9.41059
_cell_length_c 13.90669
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.29180
_cell_volume 512.35678
_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 0.87700 0.75401 0.82848 1.00000
K2 K 0.10481 0.20963 0.67355 1.00000
K3 K 0.12300 0.24599 0.32848 1.00000
K4 K 0.89519 0.79037 0.17355 1.00000
U1 U 0.79335 0.58670 0.52935 1.00000
U2 U 0.20665 0.41330 0.02935 1.00000
Ga1 Ga 0.56676 0.13351 0.92202 1.00000
Ga2 Ga 0.43324 0.86649 0.42202 1.00000
S1 S 0.33854 0.67708 0.00854 1.00000
S2 S 0.69496 0.38992 0.89818 1.00000
S3 S 0.50550 0.01101 0.78975 1.00000
S4 S 0.29491 0.58981 0.65168 1.00000
S5 S 0.94163 0.88325 0.52242 1.00000
S6 S 0.66146 0.32292 0.50854 1.00000
S7 S 0.30504 0.61008 0.39818 1.00000
S8 S 0.49450 0.98899 0.28975 1.00000
S9 S 0.70509 0.41019 0.15168 1.00000
S10 S 0.05837 0.11675 0.02242 1.00000
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