NaCuS2
Alexandria ALEXAlex-ID: agm005682817 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_2921_spg58
Na(CuS)2 NaS2
2023-07-12 08:53:23.148725
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682817).
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 agm005682817
data_agm005682817
_cell_length_a 5.24151
_cell_length_b 5.12749
_cell_length_c 12.28832
_cell_angle_alpha 89.95036
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 330.25807
_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 0.95135 0.49964 0.27710 1.00000
Na2 Na 0.04865 0.50036 0.72290 1.00000
Na3 Na 0.45135 0.00036 0.22290 1.00000
Na4 Na 0.54865 0.99964 0.77710 1.00000
Cu1 Cu 0.50003 0.74999 0.49995 1.00000
Cu2 Cu 0.49997 0.25001 0.50005 1.00000
Cu3 Cu 0.00003 0.75001 0.00005 1.00000
Cu4 Cu 0.99997 0.24999 0.99995 1.00000
S1 S 0.04617 0.00019 0.84612 1.00000
S2 S 0.95383 0.99981 0.15388 1.00000
S3 S 0.54617 0.49981 0.65388 1.00000
S4 S 0.45383 0.50019 0.34612 1.00000
S5 S 0.35027 0.49980 0.05313 1.00000
S6 S 0.64973 0.50020 0.94687 1.00000
S7 S 0.85027 0.00020 0.44687 1.00000
S8 S 0.14973 0.99980 0.55313 1.00000
获取直接链接