Li17Ge4
Alexandria ALEXAlex-ID: agm007762052 · 空间群: F-43m (#216)
基础信息
化学式
Li17Ge4
Alex-ID
agm007762052
元素数
2
位点数
105
空间群
F-43m (#216)
晶系
cubic
体积
1,646.51
ų
晶胞参数 a
13.2544
Å
晶胞参数 b
13.2544
Å
晶胞参数 c
13.2544
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
Li17Ge4
Li
85.00 · 81.0%
Ge
20.00 · 19.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.3015
eV/atom
校正后总能量
-286.6841
eV
原始总能量
-286.6841
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
31.9242
总磁矩
0.8638
μB
其他信息
原型 ID
A4B17_1_spg216
分解产物
Li17Ge4
计算时间
2024-12-22 01:20:46
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007762052).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007762052
data_agm007762052
_cell_length_a 13.25440
_cell_length_b 13.25440
_cell_length_c 13.25440
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1646.51436
_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 0.92523 0.57477 0.57477 1.00000
Li2 Li 0.93913 0.24004 0.58078 1.00000
Li3 Li 0.57477 0.92523 0.92523 1.00000
Li4 Li 0.16938 0.83062 0.16938 1.00000
Li5 Li 0.67617 0.33021 0.99681 1.00000
Li6 Li 0.44293 0.44293 0.44293 1.00000
Li7 Li 0.22688 0.92437 0.92437 1.00000
Li8 Li 0.67617 0.99681 0.99681 1.00000
Li9 Li 0.16891 0.16891 0.49328 1.00000
Li10 Li 0.82950 0.20874 0.48088 1.00000
Li11 Li 0.73845 0.44318 0.07992 1.00000
Li12 Li 0.58283 0.58283 0.58283 1.00000
Li13 Li 0.07992 0.73845 0.73845 1.00000
Li14 Li 0.49328 0.16891 0.16891 1.00000
Li15 Li 0.33021 0.99681 0.67617 1.00000
Li16 Li 0.83062 0.16938 0.16938 1.00000
Li17 Li 0.82950 0.48088 0.48088 1.00000
Li18 Li 0.20874 0.48088 0.82950 1.00000
Li19 Li 0.20874 0.48088 0.48088 1.00000
Li20 Li 0.91028 0.69657 0.69657 1.00000
Li21 Li 0.25150 0.58283 0.58283 1.00000
Li22 Li 0.16938 0.16938 0.83062 1.00000
Li23 Li 0.48088 0.20874 0.48088 1.00000
Li24 Li 0.57477 0.92523 0.57477 1.00000
Li25 Li 0.99681 0.99681 0.67617 1.00000
Li26 Li 0.16891 0.49328 0.16891 1.00000
Li27 Li 0.58078 0.93913 0.24004 1.00000
Li28 Li 0.31398 0.05807 0.31398 1.00000
Li29 Li 0.99681 0.67617 0.33021 1.00000
Li30 Li 0.24004 0.93913 0.58078 1.00000
Li31 Li 0.24004 0.24004 0.58078 1.00000
Li32 Li 0.92437 0.92437 0.22688 1.00000
Li33 Li 0.31398 0.31398 0.31398 1.00000
Li34 Li 0.44318 0.07992 0.73845 1.00000
Li35 Li 0.69657 0.91028 0.69657 1.00000
Li36 Li 0.16891 0.16891 0.16891 1.00000
Li37 Li 0.16938 0.83062 0.83062 1.00000
Li38 Li 0.99681 0.67617 0.99681 1.00000
Li39 Li 0.57477 0.57477 0.92523 1.00000
Li40 Li 0.92523 0.92523 0.57477 1.00000
Li41 Li 0.92437 0.92437 0.92437 1.00000
Li42 Li 0.44293 0.44293 0.67120 1.00000
Li43 Li 0.73845 0.73845 0.07992 1.00000
Li44 Li 0.24004 0.58078 0.24004 1.00000
Li45 Li 0.58283 0.25150 0.58283 1.00000
Li46 Li 0.24004 0.24004 0.93913 1.00000
Li47 Li 0.07992 0.44318 0.73845 1.00000
Li48 Li 0.33021 0.99681 0.99681 1.00000
Li49 Li 0.48088 0.20874 0.82950 1.00000
Li50 Li 0.67120 0.44293 0.44293 1.00000
Li51 Li 0.48088 0.48088 0.82950 1.00000
Li52 Li 0.69657 0.69657 0.69657 1.00000
Li53 Li 0.44293 0.67120 0.44293 1.00000
Li54 Li 0.58283 0.58283 0.25150 1.00000
Li55 Li 0.93913 0.58078 0.24004 1.00000
Li56 Li 0.67617 0.99681 0.33021 1.00000
Li57 Li 0.07992 0.73845 0.44318 1.00000
Li58 Li 0.99681 0.99681 0.33021 1.00000
Li59 Li 0.44318 0.73845 0.07992 1.00000
Li60 Li 0.48088 0.48088 0.20874 1.00000
Li61 Li 0.73845 0.07992 0.44318 1.00000
Li62 Li 0.48088 0.82950 0.48088 1.00000
Li63 Li 0.73845 0.44318 0.73845 1.00000
Li64 Li 0.93913 0.24004 0.24004 1.00000
Li65 Li 0.20874 0.82950 0.48088 1.00000
Li66 Li 0.92523 0.57477 0.92523 1.00000
Li67 Li 0.92437 0.22688 0.92437 1.00000
Li68 Li 0.24004 0.58078 0.93913 1.00000
Li69 Li 0.05807 0.31398 0.31398 1.00000
Li70 Li 0.73845 0.73845 0.44318 1.00000
Li71 Li 0.73845 0.07992 0.73845 1.00000
Li72 Li 0.83062 0.83062 0.16938 1.00000
Li73 Li 0.99681 0.33021 0.67617 1.00000
Li74 Li 0.58078 0.24004 0.24004 1.00000
Li75 Li 0.69657 0.69657 0.91028 1.00000
Li76 Li 0.00000 0.00000 0.00000 1.00000
Li77 Li 0.48088 0.82950 0.20874 1.00000
Li78 Li 0.99681 0.33021 0.99681 1.00000
Li79 Li 0.82950 0.48088 0.20874 1.00000
Li80 Li 0.83062 0.16938 0.83062 1.00000
Li81 Li 0.31398 0.31398 0.05807 1.00000
Li82 Li 0.44318 0.73845 0.73845 1.00000
Li83 Li 0.33021 0.67617 0.99681 1.00000
Li84 Li 0.24004 0.93913 0.24004 1.00000
Li85 Li 0.58078 0.24004 0.93913 1.00000
Ge1 Ge 0.84017 0.84017 0.84017 1.00000
Ge2 Ge 0.67896 0.32104 0.32104 1.00000
Ge3 Ge 0.47949 0.84017 0.84017 1.00000
Ge4 Ge 0.08342 0.08342 0.74973 1.00000
Ge5 Ge 0.07109 0.42891 0.07109 1.00000
Ge6 Ge 0.42891 0.42891 0.07109 1.00000
Ge7 Ge 0.32104 0.67896 0.32104 1.00000
Ge8 Ge 0.67896 0.67896 0.32104 1.00000
Ge9 Ge 0.07109 0.07109 0.42891 1.00000
Ge10 Ge 0.32104 0.67896 0.67896 1.00000
Ge11 Ge 0.74973 0.08342 0.08342 1.00000
Ge12 Ge 0.08342 0.08342 0.08342 1.00000
Ge13 Ge 0.84017 0.84017 0.47949 1.00000
Ge14 Ge 0.32104 0.32104 0.67896 1.00000
Ge15 Ge 0.67896 0.32104 0.67896 1.00000
Ge16 Ge 0.84017 0.47949 0.84017 1.00000
Ge17 Ge 0.08342 0.74973 0.08342 1.00000
Ge18 Ge 0.42891 0.07109 0.42891 1.00000
Ge19 Ge 0.42891 0.07109 0.07109 1.00000
Ge20 Ge 0.07109 0.42891 0.42891 1.00000
