PrAlSi2
Alexandria ALEXAlex-ID: agm005753333 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_549_spg62
PrAlSi Si
2023-07-14 15:34:32.303646
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753333).
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 agm005753333
data_agm005753333
_cell_length_a 4.19728
_cell_length_b 11.22612
_cell_length_c 13.60031
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 640.83494
_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
Pr1 Pr 0.75000 0.46672 0.69970 1.00000
Pr2 Pr 0.25000 0.96672 0.80030 1.00000
Pr3 Pr 0.25000 0.53328 0.30030 1.00000
Pr4 Pr 0.75000 0.03328 0.19970 1.00000
Pr5 Pr 0.75000 0.23834 0.94702 1.00000
Pr6 Pr 0.25000 0.73834 0.55298 1.00000
Pr7 Pr 0.25000 0.76166 0.05298 1.00000
Pr8 Pr 0.75000 0.26166 0.44702 1.00000
Al1 Al 0.75000 0.55466 0.93777 1.00000
Al2 Al 0.25000 0.05466 0.56223 1.00000
Al3 Al 0.25000 0.44534 0.06223 1.00000
Al4 Al 0.75000 0.94534 0.43777 1.00000
Al5 Al 0.75000 0.33818 0.19204 1.00000
Al6 Al 0.25000 0.83818 0.30796 1.00000
Al7 Al 0.25000 0.66182 0.80796 1.00000
Al8 Al 0.75000 0.16182 0.69204 1.00000
Si1 Si 0.75000 0.96015 0.97578 1.00000
Si2 Si 0.25000 0.46015 0.52422 1.00000
Si3 Si 0.25000 0.03985 0.02422 1.00000
Si4 Si 0.75000 0.53985 0.47578 1.00000
Si5 Si 0.75000 0.77722 0.88997 1.00000
Si6 Si 0.25000 0.27722 0.61003 1.00000
Si7 Si 0.25000 0.22278 0.11003 1.00000
Si8 Si 0.75000 0.72278 0.38997 1.00000
Si9 Si 0.75000 0.74366 0.71639 1.00000
Si10 Si 0.25000 0.24366 0.78361 1.00000
Si11 Si 0.25000 0.25634 0.28361 1.00000
Si12 Si 0.75000 0.75634 0.21639 1.00000
Si13 Si 0.75000 0.94040 0.62748 1.00000
Si14 Si 0.25000 0.44040 0.87252 1.00000
Si15 Si 0.25000 0.05960 0.37252 1.00000
Si16 Si 0.75000 0.55960 0.12748 1.00000
