LiGe2Pd
Alexandria ALEXAlex-ID: agm005690806 · 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_547_spg62
GePd Li3(GePd)2 Ge
2023-07-12 05:58:07.274484
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690806).
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 agm005690806
data_agm005690806
_cell_length_a 5.00460
_cell_length_b 7.77808
_cell_length_c 14.16754
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 551.48861
_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 0.48042 0.25000 0.14752 1.00000
Li2 Li 0.98042 0.75000 0.35248 1.00000
Li3 Li 0.51958 0.75000 0.85248 1.00000
Li4 Li 0.01958 0.25000 0.64752 1.00000
Li5 Li 0.73850 0.25000 0.38893 1.00000
Li6 Li 0.23850 0.75000 0.11107 1.00000
Li7 Li 0.26150 0.75000 0.61107 1.00000
Li8 Li 0.76150 0.25000 0.88893 1.00000
Ge1 Ge 0.96552 0.04223 0.21587 1.00000
Ge2 Ge 0.46552 0.95777 0.28413 1.00000
Ge3 Ge 0.03448 0.54223 0.78413 1.00000
Ge4 Ge 0.53448 0.45777 0.71587 1.00000
Ge5 Ge 0.03448 0.95777 0.78413 1.00000
Ge6 Ge 0.53448 0.04223 0.71587 1.00000
Ge7 Ge 0.96552 0.45777 0.21587 1.00000
Ge8 Ge 0.46552 0.54223 0.28413 1.00000
Ge9 Ge 0.74248 0.54109 0.03241 1.00000
Ge10 Ge 0.24248 0.45891 0.46759 1.00000
Ge11 Ge 0.25752 0.04109 0.96759 1.00000
Ge12 Ge 0.75752 0.95891 0.53241 1.00000
Ge13 Ge 0.25752 0.45891 0.96759 1.00000
Ge14 Ge 0.75752 0.54109 0.53241 1.00000
Ge15 Ge 0.74248 0.95891 0.03241 1.00000
Ge16 Ge 0.24248 0.04109 0.46759 1.00000
Pd1 Pd 0.23258 0.25000 0.32679 1.00000
Pd2 Pd 0.73258 0.75000 0.17321 1.00000
Pd3 Pd 0.76742 0.75000 0.67321 1.00000
Pd4 Pd 0.26742 0.25000 0.82679 1.00000
Pd5 Pd 0.98163 0.25000 0.07379 1.00000
Pd6 Pd 0.48163 0.75000 0.42621 1.00000
Pd7 Pd 0.01837 0.75000 0.92621 1.00000
Pd8 Pd 0.51837 0.25000 0.57379 1.00000
