NaPuSBr
Alexandria ALEXAlex-ID: agm005197092 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_113_spg8
NaBr PuS
2022-07-10 14:53:04.160152
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005197092).
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 agm005197092
data_agm005197092
_cell_length_a 4.02596
_cell_length_b 4.02590
_cell_length_c 7.76158
_cell_angle_alpha 90.00594
_cell_angle_beta 105.02928
_cell_angle_gamma 120.00217
_cell_volume 103.94317
_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 0.49374 0.14483 0.65380 1.00000
Pu1 Pu 0.10987 0.95288 0.07802 1.00000
S1 S 0.31034 0.55308 0.87874 1.00000
Br1 Br 0.96394 0.38002 0.35911 1.00000
获取直接链接