BaU(PS4)2
Alexandria ALEXAlex-ID: agm005263238 · 空间群: P4_2/mbc (#135)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_152_spg135
UP2S7 US3 BaPS3
2024-10-09 04:18:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263238).
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 agm005263238
data_agm005263238
_cell_length_a 11.50346
_cell_length_b 11.50346
_cell_length_c 9.73149
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1287.76549
_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 0.50000 0.00000 0.75000 1.00000
Ba2 Ba 0.00000 0.50000 0.25000 1.00000
Ba3 Ba 0.00000 0.50000 0.75000 1.00000
Ba4 Ba 0.50000 0.00000 0.25000 1.00000
U1 U 0.50000 0.50000 0.75000 1.00000
U2 U 0.50000 0.50000 0.25000 1.00000
U3 U 0.00000 0.00000 0.75000 1.00000
U4 U 0.00000 0.00000 0.25000 1.00000
P1 P 0.46403 0.27090 0.50000 1.00000
P2 P 0.72910 0.46403 0.00000 1.00000
P3 P 0.96403 0.22910 0.50000 1.00000
P4 P 0.77090 0.96403 0.00000 1.00000
P5 P 0.53597 0.72910 0.50000 1.00000
P6 P 0.27090 0.53597 0.00000 1.00000
P7 P 0.03597 0.77090 0.50000 1.00000
P8 P 0.22910 0.03597 0.00000 1.00000
S1 S 0.27836 0.43399 0.82567 1.00000
S2 S 0.56601 0.27836 0.32567 1.00000
S3 S 0.77836 0.06601 0.82567 1.00000
S4 S 0.93399 0.77836 0.32567 1.00000
S5 S 0.27836 0.43399 0.17433 1.00000
S6 S 0.56601 0.27836 0.67433 1.00000
S7 S 0.77836 0.06601 0.17433 1.00000
S8 S 0.93399 0.77836 0.67433 1.00000
S9 S 0.72164 0.56601 0.17433 1.00000
S10 S 0.43399 0.72164 0.67433 1.00000
S11 S 0.22164 0.93399 0.17433 1.00000
S12 S 0.06601 0.22164 0.67433 1.00000
S13 S 0.72164 0.56601 0.82567 1.00000
S14 S 0.43399 0.72164 0.32567 1.00000
S15 S 0.22164 0.93399 0.82567 1.00000
S16 S 0.06601 0.22164 0.32567 1.00000
S17 S 0.37076 0.42515 0.50000 1.00000
S18 S 0.57485 0.37076 0.00000 1.00000
S19 S 0.87076 0.07485 0.50000 1.00000
S20 S 0.92515 0.87076 0.00000 1.00000
S21 S 0.62924 0.57485 0.50000 1.00000
S22 S 0.42515 0.62924 0.00000 1.00000
S23 S 0.12924 0.92515 0.50000 1.00000
S24 S 0.07485 0.12924 0.00000 1.00000
S25 S 0.36520 0.12650 0.50000 1.00000
S26 S 0.87350 0.36520 0.00000 1.00000
S27 S 0.86520 0.37350 0.50000 1.00000
S28 S 0.62650 0.86520 0.00000 1.00000
S29 S 0.63480 0.87350 0.50000 1.00000
S30 S 0.12650 0.63480 0.00000 1.00000
S31 S 0.13480 0.62650 0.50000 1.00000
S32 S 0.37350 0.13480 0.00000 1.00000
