Na2UBS5
Alexandria ALEXAlex-ID: agm005155779 · 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_218_spg36
Na3(US3)2 Na3B5S9 US3 Na3US4
2023-01-21 02:53:01.156564
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155779).
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 agm005155779
data_agm005155779
_cell_length_a 3.78671
_cell_length_b 8.78256
_cell_length_c 12.64588
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.44963
_cell_volume 410.67474
_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
Na1 Na 0.89665 0.79329 0.84875 1.00000
Na2 Na 0.09262 0.18523 0.66038 1.00000
Na3 Na 0.10335 0.20671 0.34875 1.00000
Na4 Na 0.90738 0.81477 0.16038 1.00000
U1 U 0.80059 0.60119 0.54019 1.00000
U2 U 0.19941 0.39881 0.04019 1.00000
B1 B 0.57797 0.15594 0.90345 1.00000
B2 B 0.42203 0.84406 0.40345 1.00000
S1 S 0.34225 0.68451 0.01285 1.00000
S2 S 0.68657 0.37314 0.88697 1.00000
S3 S 0.51431 0.02862 0.79074 1.00000
S4 S 0.30669 0.61339 0.68040 1.00000
S5 S 0.94921 0.89841 0.50024 1.00000
S6 S 0.65775 0.31549 0.51285 1.00000
S7 S 0.31343 0.62686 0.38697 1.00000
S8 S 0.48569 0.97138 0.29074 1.00000
S9 S 0.69331 0.38661 0.18040 1.00000
S10 S 0.05079 0.10159 0.00024 1.00000
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