NaAsS2
Alexandria ALEXAlex-ID: agm005688182 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8237_spg13
NaAsS2
2023-07-14 16:17:45.862922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688182).
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 agm005688182
data_agm005688182
_cell_length_a 5.73888
_cell_length_b 5.80614
_cell_length_c 11.12819
_cell_angle_alpha 94.69281
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00002
_cell_volume 369.55597
_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 0.26139 0.00756 0.37704 1.00000
Na2 Na 0.73861 0.99244 0.62296 1.00000
Na3 Na 0.26139 0.49244 0.12296 1.00000
Na4 Na 0.73861 0.50756 0.87704 1.00000
As1 As 0.20085 0.54291 0.62212 1.00000
As2 As 0.79915 0.45709 0.37788 1.00000
As3 As 0.20085 0.95709 0.87788 1.00000
As4 As 0.79915 0.04291 0.12212 1.00000
S1 S 0.80573 0.00840 0.88365 1.00000
S2 S 0.19427 0.99160 0.11635 1.00000
S3 S 0.80573 0.49160 0.61635 1.00000
S4 S 0.19427 0.50840 0.38365 1.00000
S5 S 0.76603 0.43558 0.13901 1.00000
S6 S 0.23397 0.56442 0.86099 1.00000
S7 S 0.76603 0.06442 0.36099 1.00000
S8 S 0.23397 0.93558 0.63901 1.00000
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