Li12Si7
传统材料 TRAMP-ID: mp-1314 · 空间群: Pnma (#62)
基础信息
化学式
Li12Si7
MP-ID
mp-1314
元素数
2
位点数
152
密度
1.5518
g/cm³
体积
2,396.02
ų
晶胞参数 a
8.5312
Å
晶胞参数 b
14.3127
Å
晶胞参数 c
19.6227
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-0.21665
eV/atom
能量/原子
-3.42109
eV/atom
凸包距离
0.0035
eV/atom
未修正能量
-3.4472
eV/atom
体积/原子
15.76
ų
c/a 比
2.3001
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
0.0009
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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 · 0.632
元素家族
N/A
溶质分数
0.368
间隙分数
0.368
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.681
家族
Binary Alloy
基质元素
Li · 0.632
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1314
参考引用
The crystal structure and related material properties of Li12Si7 were obtained from the Materials Project database (MP-ID: mp-1314, 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_Li12Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.53123800
_cell_length_b 14.31268200
_cell_length_c 19.62266200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li12Si7
_chemical_formula_sum 'Li96 Si56'
_cell_volume 2396.02311375
_cell_formula_units_Z 8
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 0.66175100 0.83414800 0.75000000 1.0
Li Li1 1 0.16175100 0.66585200 0.75000000 1.0
Li Li2 1 0.83824900 0.33414800 0.25000000 1.0
Li Li3 1 0.33824900 0.16585200 0.25000000 1.0
Li Li4 1 0.61308000 0.63119000 0.75000000 1.0
Li Li5 1 0.11308000 0.86881000 0.75000000 1.0
Li Li6 1 0.88692000 0.13119000 0.25000000 1.0
Li Li7 1 0.38692000 0.36881000 0.25000000 1.0
Li Li8 1 0.49627900 0.47243400 0.62500000 1.0
Li Li9 1 0.99627900 0.02756600 0.87500000 1.0
Li Li10 1 0.00372100 0.97243400 0.37500000 1.0
Li Li11 1 0.50372100 0.52756600 0.12500000 1.0
Li Li12 1 0.50372100 0.52756600 0.37500000 1.0
Li Li13 1 0.00372100 0.97243400 0.12500000 1.0
Li Li14 1 0.99627900 0.02756600 0.62500000 1.0
Li Li15 1 0.49627900 0.47243400 0.87500000 1.0
Li Li16 1 0.84244100 0.49491100 0.61165500 1.0
Li Li17 1 0.34244100 0.00508900 0.88834500 1.0
Li Li18 1 0.65755900 0.99491100 0.38834500 1.0
Li Li19 1 0.15755900 0.50508900 0.11165500 1.0
Li Li20 1 0.15755900 0.50508900 0.38834500 1.0
Li Li21 1 0.65755900 0.99491100 0.11165500 1.0
Li Li22 1 0.34244100 0.00508900 0.61165500 1.0
Li Li23 1 0.84244100 0.49491100 0.88834500 1.0
Li Li24 1 0.87710500 0.65958900 0.83435300 1.0
Li Li25 1 0.37710500 0.84041100 0.66564700 1.0
Li Li26 1 0.62289500 0.15958900 0.16564700 1.0
Li Li27 1 0.12289500 0.34041100 0.33435300 1.0
Li Li28 1 0.12289500 0.34041100 0.16564700 1.0
Li Li29 1 0.62289500 0.15958900 0.33435300 1.0
Li Li30 1 0.37710500 0.84041100 0.83435300 1.0
Li Li31 1 0.87710500 0.65958900 0.66564700 1.0
Li Li32 1 0.37043900 0.93431900 0.02780300 1.0
Li Li33 1 0.87043900 0.56568100 0.47219700 1.0
Li Li34 1 0.12956100 0.43431900 0.97219700 1.0
Li Li35 1 0.62956100 0.06568100 0.52780300 1.0
Li Li36 1 0.62956100 0.06568100 0.97219700 1.0
Li Li37 1 0.12956100 0.43431900 0.52780300 1.0
Li Li38 1 0.87043900 0.56568100 0.02780300 1.0
Li Li39 1 0.37043900 0.93431900 0.47219700 1.0
Li Li40 1 0.63043200 0.26348400 0.88730100 1.0
Li Li41 1 0.13043200 0.23651600 0.61269900 1.0
Li Li42 1 0.86956800 0.76348400 0.11269900 1.0
Li Li43 1 0.36956800 0.73651600 0.38730100 1.0
Li Li44 1 0.36956800 0.73651600 0.11269900 1.0
Li Li45 1 0.86956800 0.76348400 0.38730100 1.0
Li Li46 1 0.13043200 0.23651600 0.88730100 1.0
Li Li47 1 0.63043200 0.26348400 0.61269900 1.0
Li Li48 1 0.36686000 0.56735800 0.00485400 1.0
Li Li49 1 0.86686000 0.93264200 0.49514600 1.0
Li Li50 1 0.13314000 0.06735800 0.99514600 1.0
Li Li51 1 0.63314000 0.43264200 0.50485400 1.0
Li Li52 1 0.63314000 0.43264200 0.99514600 1.0
Li Li53 1 0.13314000 0.06735800 0.50485400 1.0
Li Li54 1 0.86686000 0.93264200 0.00485400 1.0
Li Li55 1 0.36686000 0.56735800 0.49514600 1.0
Li Li56 1 0.37182200 0.63883900 0.85493700 1.0
Li Li57 1 0.87182200 0.86116100 0.64506300 1.0
Li Li58 1 0.12817800 0.13883900 0.14506300 1.0
Li Li59 1 0.62817800 0.36116100 0.35493700 1.0
Li Li60 1 0.62817800 0.36116100 0.14506300 1.0
Li Li61 1 0.12817800 0.13883900 0.35493700 1.0
Li Li62 1 0.87182200 0.86116100 0.85493700 1.0
Li Li63 1 0.37182200 0.63883900 0.64506300 1.0
Li Li64 1 0.87049100 0.74366800 0.96843000 1.0
Li Li65 1 0.37049100 0.75633200 0.53157000 1.0
Li Li66 1 0.62950900 0.24366800 0.03157000 1.0
Li Li67 1 0.12950900 0.25633200 0.46843000 1.0
Li Li68 1 0.12950900 0.25633200 0.03157000 1.0
Li Li69 1 0.62950900 0.24366800 0.46843000 1.0
Li Li70 1 0.37049100 0.75633200 0.96843000 1.0
Li Li71 1 0.87049100 0.74366800 0.53157000 1.0
Li Li72 1 0.13791500 0.47784900 0.67136400 1.0
Li Li73 1 0.63791500 0.02215100 0.82863600 1.0
Li Li74 1 0.36208500 0.97784900 0.32863600 1.0
Li Li75 1 0.86208500 0.52215100 0.17136400 1.0
Li Li76 1 0.86208500 0.52215100 0.32863600 1.0
Li Li77 1 0.36208500 0.97784900 0.17136400 1.0
Li Li78 1 0.63791500 0.02215100 0.67136400 1.0
Li Li79 1 0.13791500 0.47784900 0.82863600 1.0
Li Li80 1 0.86264900 0.16256800 0.68890700 1.0
Li Li81 1 0.36264900 0.33743200 0.81109300 1.0
Li Li82 1 0.63735100 0.66256800 0.31109300 1.0
Li Li83 1 0.13735100 0.83743200 0.18890700 1.0
Li Li84 1 0.13735100 0.83743200 0.31109300 1.0
Li Li85 1 0.63735100 0.66256800 0.18890700 1.0
Li Li86 1 0.36264900 0.33743200 0.68890700 1.0
Li Li87 1 0.86264900 0.16256800 0.81109300 1.0
Li Li88 1 0.60881900 0.84337200 0.18719400 1.0
Li Li89 1 0.10881900 0.65662800 0.31280600 1.0
Li Li90 1 0.89118100 0.34337200 0.81280600 1.0
Li Li91 1 0.39118100 0.15662800 0.68719400 1.0
Li Li92 1 0.39118100 0.15662800 0.81280600 1.0
Li Li93 1 0.89118100 0.34337200 0.68719400 1.0
Li Li94 1 0.10881900 0.65662800 0.18719400 1.0
Li Li95 1 0.60881900 0.84337200 0.31280600 1.0
Si Si96 1 0.61565700 0.49219200 0.25000000 1.0
Si Si97 1 0.11565700 0.00780800 0.25000000 1.0
Si Si98 1 0.88434300 0.99219200 0.75000000 1.0
Si Si99 1 0.38434300 0.50780800 0.75000000 1.0
Si Si100 1 0.12227600 0.48803900 0.25000000 1.0
Si Si101 1 0.62227600 0.01196100 0.25000000 1.0
Si Si102 1 0.37772400 0.98803900 0.75000000 1.0
Si Si103 1 0.87772400 0.51196100 0.75000000 1.0
Si Si104 1 0.37178900 0.73546100 0.25000000 1.0
Si Si105 1 0.87178900 0.76453900 0.25000000 1.0
Si Si106 1 0.12821100 0.23546100 0.75000000 1.0
Si Si107 1 0.62821100 0.26453900 0.75000000 1.0
Si Si108 1 0.36702400 0.56955800 0.25000000 1.0
Si Si109 1 0.86702400 0.93044200 0.25000000 1.0
Si Si110 1 0.13297600 0.06955800 0.75000000 1.0
Si Si111 1 0.63297600 0.43044200 0.75000000 1.0
Si Si112 1 0.12387600 0.75195000 0.63215700 1.0
Si Si113 1 0.62387600 0.74805000 0.86784300 1.0
Si Si114 1 0.37612400 0.25195000 0.36784300 1.0
Si Si115 1 0.87612400 0.24805000 0.13215700 1.0
Si Si116 1 0.87612400 0.24805000 0.36784300 1.0
Si Si117 1 0.37612400 0.25195000 0.13215700 1.0
Si Si118 1 0.62387600 0.74805000 0.63215700 1.0
Si Si119 1 0.12387600 0.75195000 0.86784300 1.0
Si Si120 1 0.10653100 0.61401500 0.56501700 1.0
Si Si121 1 0.60653100 0.88598500 0.93498300 1.0
Si Si122 1 0.39346900 0.11401500 0.43498300 1.0
Si Si123 1 0.89346900 0.38598500 0.06501700 1.0
Si Si124 1 0.89346900 0.38598500 0.43498300 1.0
Si Si125 1 0.39346900 0.11401500 0.06501700 1.0
Si Si126 1 0.60653100 0.88598500 0.56501700 1.0
Si Si127 1 0.10653100 0.61401500 0.93498300 1.0
Si Si128 1 0.11776700 0.66644500 0.44939100 1.0
Si Si129 1 0.61776700 0.83355500 0.05060900 1.0
Si Si130 1 0.38223300 0.16644500 0.55060900 1.0
Si Si131 1 0.88223300 0.33355500 0.94939100 1.0
Si Si132 1 0.88223300 0.33355500 0.55060900 1.0
Si Si133 1 0.38223300 0.16644500 0.94939100 1.0
Si Si134 1 0.61776700 0.83355500 0.44939100 1.0
Si Si135 1 0.11776700 0.66644500 0.05060900 1.0
Si Si136 1 0.11992200 0.83141600 0.44685800 1.0
Si Si137 1 0.61992200 0.66858400 0.05314200 1.0
Si Si138 1 0.38007800 0.33141600 0.55314200 1.0
Si Si139 1 0.88007800 0.16858400 0.94685800 1.0
Si Si140 1 0.88007800 0.16858400 0.55314200 1.0
Si Si141 1 0.38007800 0.33141600 0.94685800 1.0
Si Si142 1 0.61992200 0.66858400 0.44685800 1.0
Si Si143 1 0.11992200 0.83141600 0.05314200 1.0
Si Si144 1 0.13114600 0.88583400 0.56082600 1.0
Si Si145 1 0.63114600 0.61416600 0.93917400 1.0
Si Si146 1 0.36885400 0.38583400 0.43917400 1.0
Si Si147 1 0.86885400 0.11416600 0.06082600 1.0
Si Si148 1 0.86885400 0.11416600 0.43917400 1.0
Si Si149 1 0.36885400 0.38583400 0.06082600 1.0
Si Si150 1 0.63114600 0.61416600 0.56082600 1.0
Si Si151 1 0.13114600 0.88583400 0.93917400 1.0