BaU2S5
Alexandria ALEXAlex-ID: agm005248916 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_36_spg62
BaU2S5
2024-10-08 20:27:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248916).
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 agm005248916
data_agm005248916
_cell_length_a 7.21413
_cell_length_b 8.00339
_cell_length_c 14.70546
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 849.05624
_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
Ba1 Ba 0.92342 0.75000 0.98795 1.00000
Ba2 Ba 0.07658 0.25000 0.01205 1.00000
Ba3 Ba 0.42342 0.25000 0.51205 1.00000
Ba4 Ba 0.57658 0.75000 0.48795 1.00000
U1 U 0.00824 0.02059 0.71470 1.00000
U2 U 0.99176 0.97941 0.28530 1.00000
U3 U 0.50824 0.97941 0.78530 1.00000
U4 U 0.99176 0.52059 0.28530 1.00000
U5 U 0.49176 0.02059 0.21470 1.00000
U6 U 0.00824 0.47941 0.71470 1.00000
U7 U 0.49176 0.47941 0.21470 1.00000
U8 U 0.50824 0.52059 0.78530 1.00000
S1 S 0.74969 0.75000 0.69368 1.00000
S2 S 0.25031 0.25000 0.30632 1.00000
S3 S 0.24969 0.25000 0.80632 1.00000
S4 S 0.75031 0.75000 0.19368 1.00000
S5 S 0.17559 0.75000 0.79908 1.00000
S6 S 0.82441 0.25000 0.20092 1.00000
S7 S 0.67559 0.25000 0.70092 1.00000
S8 S 0.32441 0.75000 0.29908 1.00000
S9 S 0.51416 0.75000 0.91849 1.00000
S10 S 0.48584 0.25000 0.08151 1.00000
S11 S 0.01416 0.25000 0.58151 1.00000
S12 S 0.98584 0.75000 0.41849 1.00000
S13 S 0.82811 0.45273 0.87164 1.00000
S14 S 0.17189 0.54727 0.12836 1.00000
S15 S 0.32811 0.54727 0.62836 1.00000
S16 S 0.17189 0.95273 0.12836 1.00000
S17 S 0.67189 0.45273 0.37164 1.00000
S18 S 0.82811 0.04727 0.87164 1.00000
S19 S 0.67189 0.04727 0.37164 1.00000
S20 S 0.32811 0.95273 0.62836 1.00000
