Li21Si5
传统材料 TRAMP-ID: mp-29720 · 空间群: F-43m (#216)
基础信息
化学式
Li21Si5
MP-ID
mp-29720
元素数
2
位点数
104
密度
1.1946
g/cm³
体积
1,591.26
ų
晶胞参数 a
13.1045
Å
晶胞参数 b
13.1045
Å
晶胞参数 c
13.1045
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
F-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cF
稳定性
Yes
堆积分数
0.7405
能量属性
形成能/原子
-0.20803
eV/atom
能量/原子
-2.79318
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-2.8068
eV/atom
体积/原子
15.30
ų
c/a 比
1.0000
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0130
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Li · 0.808
元素家族
N/A
溶质分数
0.192
间隙分数
0.192
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.722
家族
Binary Alloy
基质元素
Li · 0.808
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-29720
参考引用
The crystal structure and related material properties of Li21Si5 were obtained from the Materials Project database (MP-ID: mp-29720, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
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
# generated using pymatgen
data_Li21Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.10445359
_cell_length_b 13.10445359
_cell_length_c 13.10445359
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li21Si5
_chemical_formula_sum 'Li84 Si20'
_cell_volume 1591.26222744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24340700 0.24340700 0.93464900 1.0
Li Li1 1 0.93464900 0.24340700 0.57853800 1.0
Li Li2 1 0.24340700 0.93464900 0.57853800 1.0
Li Li3 1 0.57853800 0.24340700 0.24340700 1.0
Li Li4 1 0.24340700 0.57853800 0.24340700 1.0
Li Li5 1 0.57853800 0.93464900 0.24340700 1.0
Li Li6 1 0.93464900 0.57853800 0.24340700 1.0
Li Li7 1 0.24340700 0.57853800 0.93464900 1.0
Li Li8 1 0.93464900 0.24340700 0.24340700 1.0
Li Li9 1 0.24340700 0.93464900 0.24340700 1.0
Li Li10 1 0.57853800 0.24340700 0.93464900 1.0
Li Li11 1 0.24340700 0.24340700 0.57853800 1.0
Li Li12 1 0.73004700 0.73004700 0.46031300 1.0
Li Li13 1 0.46031300 0.73004700 0.07959400 1.0
Li Li14 1 0.73004700 0.46031300 0.07959400 1.0
Li Li15 1 0.07959400 0.73004700 0.73004700 1.0
Li Li16 1 0.73004700 0.07959400 0.73004700 1.0
Li Li17 1 0.07959400 0.46031300 0.73004700 1.0
Li Li18 1 0.46031300 0.07959400 0.73004700 1.0
Li Li19 1 0.73004700 0.07959400 0.46031300 1.0
Li Li20 1 0.94722000 0.94722000 0.94722000 1.0
Li Li21 1 0.94722000 0.94722000 0.15834100 1.0
Li Li22 1 0.94722000 0.15834100 0.94722000 1.0
Li Li23 1 0.15834100 0.94722000 0.94722000 1.0
Li Li24 1 0.83156700 0.83156700 0.83156700 1.0
Li Li25 1 0.83156700 0.83156700 0.50530000 1.0
Li Li26 1 0.83156700 0.50530000 0.83156700 1.0
Li Li27 1 0.50530000 0.83156700 0.83156700 1.0
Li Li28 1 0.69300000 0.69300000 0.69300000 1.0
Li Li29 1 0.69300000 0.69300000 0.92099900 1.0
Li Li30 1 0.69300000 0.92099900 0.69300000 1.0
Li Li31 1 0.92099900 0.69300000 0.69300000 1.0
Li Li32 1 0.56376100 0.56376100 0.56376100 1.0
Li Li33 1 0.56376100 0.56376100 0.30871700 1.0
Li Li34 1 0.56376100 0.30871700 0.56376100 1.0
Li Li35 1 0.30871700 0.56376100 0.56376100 1.0
Li Li36 1 0.41988900 0.41988900 0.41988900 1.0
Li Li37 1 0.41988900 0.41988900 0.74033300 1.0
Li Li38 1 0.41988900 0.74033300 0.41988900 1.0
Li Li39 1 0.74033300 0.41988900 0.41988900 1.0
Li Li40 1 0.19391600 0.19391600 0.19391600 1.0
Li Li41 1 0.19391600 0.19391600 0.41825300 1.0
Li Li42 1 0.19391600 0.41825300 0.19391600 1.0
Li Li43 1 0.41825300 0.19391600 0.19391600 1.0
Li Li44 1 0.82467500 0.17532500 0.82467500 1.0
Li Li45 1 0.82467500 0.82467500 0.17532500 1.0
Li Li46 1 0.17532500 0.17532500 0.82467500 1.0
Li Li47 1 0.17532500 0.82467500 0.17532500 1.0
Li Li48 1 0.17532500 0.82467500 0.82467500 1.0
Li Li49 1 0.82467500 0.17532500 0.17532500 1.0
Li Li50 1 0.42276000 0.07724000 0.42276000 1.0
Li Li51 1 0.42276000 0.42276000 0.07724000 1.0
Li Li52 1 0.07724000 0.07724000 0.42276000 1.0
Li Li53 1 0.07724000 0.42276000 0.07724000 1.0
Li Li54 1 0.07724000 0.42276000 0.42276000 1.0
Li Li55 1 0.42276000 0.07724000 0.07724000 1.0
Li Li56 1 0.98724900 0.98724900 0.33082700 1.0
Li Li57 1 0.33082700 0.98724900 0.69467500 1.0
Li Li58 1 0.98724900 0.69467500 0.98724900 1.0
Li Li59 1 0.69467500 0.98724900 0.98724900 1.0
Li Li60 1 0.98724900 0.33082700 0.69467500 1.0
Li Li61 1 0.69467500 0.33082700 0.98724900 1.0
Li Li62 1 0.33082700 0.69467500 0.98724900 1.0
Li Li63 1 0.98724900 0.33082700 0.98724900 1.0
Li Li64 1 0.33082700 0.98724900 0.98724900 1.0
Li Li65 1 0.98724900 0.69467500 0.33082700 1.0
Li Li66 1 0.69467500 0.98724900 0.33082700 1.0
Li Li67 1 0.98724900 0.98724900 0.69467500 1.0
Li Li68 1 0.48877600 0.48877600 0.19223300 1.0
Li Li69 1 0.19223300 0.48877600 0.83021500 1.0
Li Li70 1 0.48877600 0.83021500 0.48877600 1.0
Li Li71 1 0.83021500 0.48877600 0.48877600 1.0
Li Li72 1 0.48877600 0.19223300 0.83021500 1.0
Li Li73 1 0.83021500 0.19223300 0.48877600 1.0
Li Li74 1 0.19223300 0.83021500 0.48877600 1.0
Li Li75 1 0.48877600 0.19223300 0.48877600 1.0
Li Li76 1 0.19223300 0.48877600 0.48877600 1.0
Li Li77 1 0.48877600 0.83021500 0.19223300 1.0
Li Li78 1 0.83021500 0.48877600 0.19223300 1.0
Li Li79 1 0.48877600 0.48877600 0.83021500 1.0
Li Li80 1 0.73004700 0.73004700 0.07959400 1.0
Li Li81 1 0.07959400 0.73004700 0.46031300 1.0
Li Li82 1 0.73004700 0.46031300 0.73004700 1.0
Li Li83 1 0.46031300 0.73004700 0.73004700 1.0
Si Si84 1 0.92809200 0.57190800 0.57190800 1.0
Si Si85 1 0.57190800 0.92809200 0.92809200 1.0
Si Si86 1 0.57190800 0.92809200 0.57190800 1.0
Si Si87 1 0.57190800 0.57190800 0.92809200 1.0
Si Si88 1 0.92809200 0.92809200 0.57190800 1.0
Si Si89 1 0.92809200 0.57190800 0.92809200 1.0
Si Si90 1 0.67981500 0.32018500 0.32018500 1.0
Si Si91 1 0.32018500 0.67981500 0.67981500 1.0
Si Si92 1 0.32018500 0.67981500 0.32018500 1.0
Si Si93 1 0.32018500 0.32018500 0.67981500 1.0
Si Si94 1 0.67981500 0.67981500 0.32018500 1.0
Si Si95 1 0.67981500 0.32018500 0.67981500 1.0
Si Si96 1 0.99471200 0.33509600 0.33509600 1.0
Si Si97 1 0.33509600 0.99471200 0.33509600 1.0
Si Si98 1 0.33509600 0.33509600 0.99471200 1.0
Si Si99 1 0.33509600 0.33509600 0.33509600 1.0
Si Si100 1 0.73049800 0.08983400 0.08983400 1.0
Si Si101 1 0.08983400 0.73049800 0.08983400 1.0
Si Si102 1 0.08983400 0.08983400 0.73049800 1.0
Si Si103 1 0.08983400 0.08983400 0.08983400 1.0