CeSiAs3
Alexandria ALEXAlex-ID: agm005268601 · 空间群: Pna2_1 (#33)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_420_spg33
SiAs2 Ce3As4 SiAs
2024-10-08 23:10:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268601).
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 agm005268601
data_agm005268601
_cell_length_a 5.98752
_cell_length_b 25.85354
_cell_length_c 5.89217
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 912.09856
_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
Ce1 Ce 0.50094 0.41506 0.74966 1.00000
Ce2 Ce 0.49906 0.58494 0.24966 1.00000
Ce3 Ce 0.99906 0.91506 0.24966 1.00000
Ce4 Ce 0.00094 0.08494 0.74966 1.00000
Ce5 Ce 0.00106 0.40897 0.24922 1.00000
Ce6 Ce 0.99894 0.59103 0.74922 1.00000
Ce7 Ce 0.49894 0.90897 0.74922 1.00000
Ce8 Ce 0.50106 0.09103 0.24922 1.00000
Si1 Si 0.41747 0.29623 0.34270 1.00000
Si2 Si 0.58253 0.70377 0.84270 1.00000
Si3 Si 0.08253 0.79623 0.84270 1.00000
Si4 Si 0.91747 0.20377 0.34270 1.00000
Si5 Si 0.09476 0.29380 0.83962 1.00000
Si6 Si 0.90524 0.70620 0.33962 1.00000
Si7 Si 0.40524 0.79380 0.33962 1.00000
Si8 Si 0.59476 0.20620 0.83962 1.00000
As1 As 0.99621 0.37921 0.74694 1.00000
As2 As 0.00379 0.62079 0.24694 1.00000
As3 As 0.50379 0.87921 0.24694 1.00000
As4 As 0.49621 0.12079 0.74694 1.00000
As5 As 0.50567 0.38191 0.24724 1.00000
As6 As 0.49433 0.61809 0.74724 1.00000
As7 As 0.99433 0.88191 0.74724 1.00000
As8 As 0.00567 0.11809 0.24724 1.00000
As9 As 0.77846 0.49993 0.50083 1.00000
As10 As 0.22154 0.50007 0.00083 1.00000
As11 As 0.72154 0.99993 0.00083 1.00000
As12 As 0.27846 0.00007 0.50083 1.00000
As13 As 0.22211 0.50004 0.50154 1.00000
As14 As 0.77789 0.49996 0.00154 1.00000
As15 As 0.27789 0.00004 0.00154 1.00000
As16 As 0.72211 0.99996 0.50154 1.00000
As17 As 0.03714 0.28908 0.24010 1.00000
As18 As 0.96286 0.71092 0.74010 1.00000
As19 As 0.46286 0.78908 0.74010 1.00000
As20 As 0.53714 0.21092 0.24010 1.00000
As21 As 0.47694 0.29243 0.74216 1.00000
As22 As 0.52306 0.70757 0.24216 1.00000
As23 As 0.02306 0.79243 0.24216 1.00000
As24 As 0.97694 0.20757 0.74216 1.00000
