LiPuSi2
Alexandria ALEXAlex-ID: agm005678932 · 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
LiPuSi2
2023-07-12 07:09:04.638838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678932).
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 agm005678932
data_agm005678932
_cell_length_a 4.04883
_cell_length_b 10.84817
_cell_length_c 13.40049
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 588.58206
_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
Li1 Li 0.75000 0.54319 0.94122 1.00000
Li2 Li 0.25000 0.04319 0.55878 1.00000
Li3 Li 0.25000 0.45681 0.05878 1.00000
Li4 Li 0.75000 0.95681 0.44122 1.00000
Li5 Li 0.75000 0.34765 0.18455 1.00000
Li6 Li 0.25000 0.84765 0.31545 1.00000
Li7 Li 0.25000 0.65235 0.81545 1.00000
Li8 Li 0.75000 0.15235 0.68455 1.00000
Pu1 Pu 0.75000 0.45183 0.69603 1.00000
Pu2 Pu 0.25000 0.95183 0.80397 1.00000
Pu3 Pu 0.25000 0.54817 0.30397 1.00000
Pu4 Pu 0.75000 0.04817 0.19603 1.00000
Pu5 Pu 0.75000 0.23210 0.94076 1.00000
Pu6 Pu 0.25000 0.73210 0.55924 1.00000
Pu7 Pu 0.25000 0.76790 0.05924 1.00000
Pu8 Pu 0.75000 0.26790 0.44076 1.00000
Si1 Si 0.75000 0.96068 0.96873 1.00000
Si2 Si 0.25000 0.46068 0.53127 1.00000
Si3 Si 0.25000 0.03932 0.03127 1.00000
Si4 Si 0.75000 0.53932 0.46873 1.00000
Si5 Si 0.75000 0.76759 0.89536 1.00000
Si6 Si 0.25000 0.26759 0.60464 1.00000
Si7 Si 0.25000 0.23241 0.10464 1.00000
Si8 Si 0.75000 0.73241 0.39536 1.00000
Si9 Si 0.75000 0.74024 0.72006 1.00000
Si10 Si 0.25000 0.24024 0.77994 1.00000
Si11 Si 0.25000 0.25976 0.27994 1.00000
Si12 Si 0.75000 0.75976 0.22006 1.00000
Si13 Si 0.75000 0.92688 0.63488 1.00000
Si14 Si 0.25000 0.42688 0.86512 1.00000
Si15 Si 0.25000 0.07312 0.36512 1.00000
Si16 Si 0.75000 0.57312 0.13488 1.00000
