Sr3AlAs3
Alexandria ALEXAlex-ID: agm014585488 · 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
AB3C3_626_spg14
Sr3AlAs3
2024-12-16 12:19:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014585488).
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 agm014585488
data_agm014585488
_cell_length_a 8.76280
_cell_length_b 7.77640
_cell_length_c 12.19902
_cell_angle_alpha 90.00000
_cell_angle_beta 99.56099
_cell_angle_gamma 90.00000
_cell_volume 819.73068
_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
Sr1 Sr 0.59567 0.81468 0.11725 1.00000
Sr2 Sr 0.59567 0.68532 0.61725 1.00000
Sr3 Sr 0.78616 0.23829 0.27914 1.00000
Sr4 Sr 0.90436 0.73867 0.41962 1.00000
Sr5 Sr 0.78616 0.26171 0.77914 1.00000
Sr6 Sr 0.90436 0.76133 0.91962 1.00000
Sr7 Sr 0.09564 0.23867 0.08038 1.00000
Sr8 Sr 0.21384 0.73829 0.22086 1.00000
Sr9 Sr 0.09564 0.26133 0.58038 1.00000
Sr10 Sr 0.21384 0.76171 0.72086 1.00000
Sr11 Sr 0.40433 0.31468 0.38275 1.00000
Sr12 Sr 0.40433 0.18532 0.88275 1.00000
Al1 Al 0.68125 0.41938 0.03748 1.00000
Al2 Al 0.68125 0.08062 0.53748 1.00000
Al3 Al 0.31875 0.91938 0.46252 1.00000
Al4 Al 0.31875 0.58062 0.96252 1.00000
As1 As 0.56396 0.92615 0.36367 1.00000
As2 As 0.56396 0.57385 0.86367 1.00000
As3 As 0.75128 0.11375 0.01137 1.00000
As4 As 0.75128 0.38625 0.51137 1.00000
As5 As 0.89356 0.57152 0.15933 1.00000
As6 As 0.89356 0.92848 0.65933 1.00000
As7 As 0.10644 0.07152 0.34067 1.00000
As8 As 0.10644 0.42848 0.84067 1.00000
As9 As 0.24872 0.61375 0.48863 1.00000
As10 As 0.24872 0.88625 0.98863 1.00000
As11 As 0.43604 0.42615 0.13633 1.00000
As12 As 0.43604 0.07385 0.63633 1.00000
