Li21Si5
Alexandria ALEXAlex-ID: agm005234445 · 空间群: F-43m (#216)
基础信息
化学式
Li21Si5
Alex-ID
agm005234445
元素数
2
位点数
104
空间群
F-43m (#216)
晶系
cubic
体积
1,592.32
ų
晶胞参数 a
13.1073
Å
晶胞参数 b
13.1073
Å
晶胞参数 c
13.1073
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
Li21Si5
Li
84.00 · 80.8%
Si
20.00 · 19.2%
能量与稳定性
凸包上方能量
0.0032
eV/atom
形成能
-0.2179
eV/atom
校正后总能量
-291.8784
eV
原始总能量
-291.8783
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
29.5319
总磁矩
2.3456
μB
其他信息
原型 ID
A5B21_0_spg216
分解产物
Li15Si4 Li17Si4
计算时间
2023-03-22 23:42:17.931251
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: agm005234445).
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 agm005234445
data_agm005234445
_cell_length_a 13.10735
_cell_length_b 13.10735
_cell_length_c 13.10735
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1592.31716
_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 0.24275 0.57851 0.93599 1.00000
Li2 Li 0.24275 0.24275 0.57851 1.00000
Li3 Li 0.93599 0.24275 0.57851 1.00000
Li4 Li 0.24275 0.93599 0.24275 1.00000
Li5 Li 0.57851 0.93599 0.24275 1.00000
Li6 Li 0.93599 0.24275 0.24275 1.00000
Li7 Li 0.57851 0.24275 0.24275 1.00000
Li8 Li 0.57851 0.24275 0.93599 1.00000
Li9 Li 0.24275 0.57851 0.24275 1.00000
Li10 Li 0.93599 0.57851 0.24275 1.00000
Li11 Li 0.24275 0.24275 0.93599 1.00000
Li12 Li 0.24275 0.93599 0.57851 1.00000
Li13 Li 0.72959 0.07974 0.46108 1.00000
Li14 Li 0.72959 0.72959 0.07974 1.00000
Li15 Li 0.46108 0.72959 0.07974 1.00000
Li16 Li 0.72959 0.46108 0.72959 1.00000
Li17 Li 0.07974 0.46108 0.72959 1.00000
Li18 Li 0.46108 0.72959 0.72959 1.00000
Li19 Li 0.07974 0.72959 0.72959 1.00000
Li20 Li 0.07974 0.72959 0.46108 1.00000
Li21 Li 0.94725 0.15825 0.94725 1.00000
Li22 Li 0.94725 0.94725 0.15825 1.00000
Li23 Li 0.15825 0.94725 0.94725 1.00000
Li24 Li 0.94725 0.94725 0.94725 1.00000
Li25 Li 0.83148 0.50557 0.83148 1.00000
Li26 Li 0.83148 0.83148 0.50557 1.00000
Li27 Li 0.50557 0.83148 0.83148 1.00000
Li28 Li 0.83148 0.83148 0.83148 1.00000
Li29 Li 0.69303 0.92092 0.69303 1.00000
Li30 Li 0.69303 0.69303 0.92092 1.00000
Li31 Li 0.92092 0.69303 0.69303 1.00000
Li32 Li 0.69303 0.69303 0.69303 1.00000
Li33 Li 0.56424 0.30727 0.56424 1.00000
Li34 Li 0.56424 0.56424 0.30727 1.00000
Li35 Li 0.30727 0.56424 0.56424 1.00000
Li36 Li 0.56424 0.56424 0.56424 1.00000
Li37 Li 0.42017 0.73948 0.42017 1.00000
Li38 Li 0.42017 0.42017 0.73948 1.00000
Li39 Li 0.73948 0.42017 0.42017 1.00000
Li40 Li 0.42017 0.42017 0.42017 1.00000
Li41 Li 0.19394 0.41818 0.19394 1.00000
Li42 Li 0.19394 0.19394 0.41818 1.00000
Li43 Li 0.41818 0.19394 0.19394 1.00000
Li44 Li 0.19394 0.19394 0.19394 1.00000
Li45 Li 0.17554 0.17554 0.82446 1.00000
Li46 Li 0.82446 0.17554 0.17554 1.00000
Li47 Li 0.17554 0.82446 0.82446 1.00000
Li48 Li 0.82446 0.82446 0.17554 1.00000
Li49 Li 0.82446 0.17554 0.82446 1.00000
Li50 Li 0.17554 0.82446 0.17554 1.00000
Li51 Li 0.07708 0.07708 0.42292 1.00000
Li52 Li 0.42292 0.07708 0.07708 1.00000
Li53 Li 0.07708 0.42292 0.42292 1.00000
Li54 Li 0.42292 0.42292 0.07708 1.00000
Li55 Li 0.42292 0.07708 0.42292 1.00000
Li56 Li 0.07708 0.42292 0.07708 1.00000
Li57 Li 0.98692 0.69534 0.33081 1.00000
Li58 Li 0.98692 0.98692 0.69534 1.00000
Li59 Li 0.69534 0.33081 0.98692 1.00000
Li60 Li 0.98692 0.33081 0.98692 1.00000
Li61 Li 0.33081 0.98692 0.69534 1.00000
Li62 Li 0.33081 0.98692 0.98692 1.00000
Li63 Li 0.69534 0.98692 0.98692 1.00000
Li64 Li 0.33081 0.69534 0.98692 1.00000
Li65 Li 0.98692 0.69534 0.98692 1.00000
Li66 Li 0.69534 0.98692 0.33081 1.00000
Li67 Li 0.98692 0.98692 0.33081 1.00000
Li68 Li 0.98692 0.33081 0.69534 1.00000
Li69 Li 0.48844 0.83066 0.19246 1.00000
Li70 Li 0.48844 0.48844 0.83066 1.00000
Li71 Li 0.83066 0.19246 0.48844 1.00000
Li72 Li 0.48844 0.19246 0.48844 1.00000
Li73 Li 0.19246 0.48844 0.83066 1.00000
Li74 Li 0.19246 0.48844 0.48844 1.00000
Li75 Li 0.83066 0.48844 0.48844 1.00000
Li76 Li 0.19246 0.83066 0.48844 1.00000
Li77 Li 0.48844 0.83066 0.48844 1.00000
Li78 Li 0.83066 0.48844 0.19246 1.00000
Li79 Li 0.48844 0.48844 0.19246 1.00000
Li80 Li 0.48844 0.19246 0.83066 1.00000
Li81 Li 0.72959 0.46108 0.07974 1.00000
Li82 Li 0.72959 0.72959 0.46108 1.00000
Li83 Li 0.46108 0.07974 0.72959 1.00000
Li84 Li 0.72959 0.07974 0.72959 1.00000
Si1 Si 0.57179 0.92821 0.57179 1.00000
Si2 Si 0.92821 0.57179 0.92821 1.00000
Si3 Si 0.92821 0.92821 0.57179 1.00000
Si4 Si 0.57179 0.92821 0.92821 1.00000
Si5 Si 0.92821 0.57179 0.57179 1.00000
Si6 Si 0.57179 0.57179 0.92821 1.00000
Si7 Si 0.32016 0.67984 0.32016 1.00000
Si8 Si 0.67984 0.32016 0.67984 1.00000
Si9 Si 0.67984 0.67984 0.32016 1.00000
Si10 Si 0.32016 0.67984 0.67984 1.00000
Si11 Si 0.67984 0.32016 0.32016 1.00000
Si12 Si 0.32016 0.32016 0.67984 1.00000
Si13 Si 0.33510 0.33510 0.33510 1.00000
Si14 Si 0.99470 0.33510 0.33510 1.00000
Si15 Si 0.33510 0.33510 0.99470 1.00000
Si16 Si 0.33510 0.99470 0.33510 1.00000
Si17 Si 0.08993 0.08993 0.08993 1.00000
Si18 Si 0.73021 0.08993 0.08993 1.00000
Si19 Si 0.08993 0.08993 0.73021 1.00000
Si20 Si 0.08993 0.73021 0.08993 1.00000
