Ac2LaAs3
Alexandria ALEXAlex-ID: agm005653633 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
LaAs AcAs
2023-08-07 04:58:48.869248
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653633).
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 agm005653633
data_agm005653633
_cell_length_a 7.78425
_cell_length_b 7.78425
_cell_length_c 14.21554
_cell_angle_alpha 100.51905
_cell_angle_beta 100.51905
_cell_angle_gamma 109.46388
_cell_volume 770.49417
_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
Ac1 Ac 0.99965 0.49965 0.99930 1.00000
Ac2 Ac 0.41693 0.41693 0.83387 1.00000
Ac3 Ac 0.83307 0.33307 0.66614 1.00000
Ac4 Ac 0.25035 0.25035 0.50070 1.00000
Ac5 Ac 0.74965 0.74965 0.49930 1.00000
Ac6 Ac 0.66693 0.16693 0.33386 1.00000
Ac7 Ac 0.58307 0.58307 0.16613 1.00000
Ac8 Ac 0.50035 0.00035 0.00070 1.00000
La1 La 0.91653 0.91653 0.83307 1.00000
La2 La 0.33347 0.83347 0.66693 1.00000
La3 La 0.16653 0.66653 0.33307 1.00000
La4 La 0.08347 0.08347 0.16693 1.00000
As1 As 0.16545 0.67236 0.83061 1.00000
As2 As 0.66517 0.15826 0.83061 1.00000
As3 As 0.08455 0.07764 0.66939 1.00000
As4 As 0.58483 0.59174 0.66939 1.00000
As5 As 0.00736 0.50736 0.50000 1.00000
As6 As 0.49264 0.99264 0.50000 1.00000
As7 As 0.40826 0.41517 0.33061 1.00000
As8 As 0.92236 0.91545 0.33061 1.00000
As9 As 0.84174 0.33483 0.16939 1.00000
As10 As 0.32764 0.83455 0.16939 1.00000
As11 As 0.24264 0.24264 1.00000 1.00000
As12 As 0.75736 0.75736 0.00000 1.00000
