Na2AsS9
Alexandria ALEXAlex-ID: agm101728250 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_835_spg1
NaS6 NaAsS2 AsS11
2025-05-20 07:35:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101728250).
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}
}
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# CIF generated by HEAS from Alexandria entry agm101728250
data_agm101728250
_cell_length_a 4.27535
_cell_length_b 8.12651
_cell_length_c 9.15691
_cell_angle_alpha 102.45718
_cell_angle_beta 92.83656
_cell_angle_gamma 87.71945
_cell_volume 310.13594
_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 0.78949 0.75851 0.43232 1.00000
Na2 Na 0.75455 0.27785 0.50377 1.00000
As1 As 0.84942 0.93805 0.96619 1.00000
S1 S 0.53838 0.83462 0.12951 1.00000
S2 S 0.06635 0.51307 0.13140 1.00000
S3 S 0.27816 0.53421 0.52730 1.00000
S4 S 0.73404 0.36539 0.16487 1.00000
S5 S 0.58693 0.19334 0.96845 1.00000
S6 S 0.28629 0.05497 0.23098 1.00000
S7 S 0.35587 0.63277 0.75128 1.00000
S8 S 0.24829 0.02358 0.44611 1.00000
S9 S 0.51223 0.87367 0.74782 1.00000
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