AsS
Alexandria ALEXAlex-ID: agm005264599 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_422_spg14
AsS
2022-12-01 18:29:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264599).
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 agm005264599
data_agm005264599
_cell_length_a 14.83533
_cell_length_b 7.13100
_cell_length_c 10.45223
_cell_angle_alpha 64.84609
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1000.89055
_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
As1 As 0.50891 0.35172 0.36657 1.00000
As2 As 0.12361 0.13459 0.68546 1.00000
As3 As 0.66198 0.68554 0.55592 1.00000
As4 As 0.33802 0.31446 0.44408 1.00000
As5 As 0.62361 0.86541 0.81454 1.00000
As6 As 0.99109 0.35172 0.86657 1.00000
As7 As 0.16198 0.31446 0.94408 1.00000
As8 As 0.83802 0.68554 0.05592 1.00000
As9 As 0.49109 0.64828 0.63343 1.00000
As10 As 0.36119 0.54003 0.07573 1.00000
As11 As 0.37639 0.13459 0.18546 1.00000
As12 As 0.86119 0.45997 0.42427 1.00000
As13 As 0.63881 0.45997 0.92427 1.00000
As14 As 0.13881 0.54003 0.57573 1.00000
As15 As 0.87639 0.86541 0.31454 1.00000
As16 As 0.00891 0.64828 0.13343 1.00000
S1 S 0.77909 0.43127 0.25122 1.00000
S2 S 0.98603 0.10323 0.78660 1.00000
S3 S 0.49383 0.61682 0.15007 1.00000
S4 S 0.20158 0.05404 0.88732 1.00000
S5 S 0.01397 0.89677 0.21340 1.00000
S6 S 0.99383 0.38318 0.34993 1.00000
S7 S 0.00617 0.61682 0.65007 1.00000
S8 S 0.51397 0.10323 0.28660 1.00000
S9 S 0.72091 0.43127 0.75122 1.00000
S10 S 0.79842 0.94596 0.11268 1.00000
S11 S 0.27909 0.56873 0.24878 1.00000
S12 S 0.29842 0.05404 0.38732 1.00000
S13 S 0.70158 0.94596 0.61268 1.00000
S14 S 0.50617 0.38318 0.84993 1.00000
S15 S 0.48603 0.89677 0.71340 1.00000
S16 S 0.22091 0.56873 0.74878 1.00000
