基础信息
化学式
Li8Sb7S19
MP-ID
mp-775925
元素数
3
位点数
68
密度
3.3974
g/cm³
体积
1,483.02
ų
晶胞参数 a
8.2517
Å
晶胞参数 b
8.2517
Å
晶胞参数 c
22.4093
Å
α 角
85.97
°
β 角
85.97
°
γ 角
77.40
°
空间群
C2/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5406 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.92 | 11.1501 | 1.6 | (0,0,2) |
| 11.00 | 8.0335 | 8.3 | (1,0,0) |
| 11.49 | 7.6980 | 73.4 | (1,0,1) |
| 11.91 | 7.4255 | 16.8 | (1,0,-1) |
| 13.20 | 6.7000 | 43.3 | (1,0,2) |
| 13.81 | 6.4086 | 3.2 | (1,1,0) |
| 13.94 | 6.3500 | 3.5 | (1,0,-2) |
| 15.77 | 5.6165 | 35.6 | (1,0,3) |
| 15.88 | 5.5750 | 25.5 | (0,0,4) |
| 16.55 | 5.3517 | 7.8 | (1,1,-2) |
| 16.69 | 5.3086 | 2.0 | (1,0,-3) |
| 17.19 | 5.1550 | 12.3 | (1,-1,0) |
| 17.64 | 5.0225 | 100.0 | (1,-1,1) |
| 18.84 | 4.7064 | 57.9 | (1,0,4) |
| 18.95 | 4.6791 | 50.8 | (1,-1,2) |
| 20.13 | 4.4075 | 10.7 | (1,1,4) |
| 20.95 | 4.2360 | 7.0 | (1,-1,3) |
| 22.23 | 3.9964 | 96.3 | (1,0,5) |
| 22.51 | 3.9469 | 11.4 | (2,1,0) |
| 22.53 | 3.9433 | 31.8 | (2,1,1) |
| 22.70 | 3.9147 | 2.4 | (2,0,-1) |
| 23.09 | 3.8490 | 4.3 | (2,0,2) |
| 23.19 | 3.8321 | 26.1 | (2,1,-1) |
| 23.25 | 3.8222 | 5.0 | (2,1,2) |
能量属性
形成能/原子
-0.80474
eV/atom
能量/原子
-4.41606
eV/atom
凸包距离
0.0706
eV/atom
未修正能量
-4.1350
eV/atom
体积/原子
21.81
ų
c/a 比
2.7157
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
0.0002
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
S · 0.559
元素家族
Metalloid-Nonmetal
溶质分数
0.441
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9910
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.2394
J/mol·K
Ω 参数
0.0428
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.531%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6515
越小混合越稳定
VEC
4.618
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-98.194
kJ/mol 且负值为放热混合
熵归一化
0.9021
固溶体倾向
0
相趋势
AM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-775925
参考引用
The crystal structure and related material properties of Li8Sb7S19 were obtained from the Materials Project database (MP-ID: mp-775925, 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
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原始 CIF 数据
# generated using pymatgen
data_Li8Sb7S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25164844
_cell_length_b 8.25164844
_cell_length_c 22.40933081
_cell_angle_alpha 85.96615074
_cell_angle_beta 85.96615074
_cell_angle_gamma 77.39723145
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8Sb7S19
_chemical_formula_sum 'Li16 Sb14 S38'
_cell_volume 1483.02000991
_cell_formula_units_Z 2
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 0.23395700 0.99413000 0.99472800 1.0
Li Li1 1 0.99413000 0.23395700 0.49472800 1.0
Li Li2 1 0.44643200 0.24566400 0.09727700 1.0
Li Li3 1 0.24566400 0.44643200 0.59727700 1.0
Li Li4 1 0.38566900 0.39003900 0.43710300 1.0
Li Li5 1 0.39003900 0.38566900 0.93710300 1.0
Li Li6 1 0.13913600 0.70189300 0.36103000 1.0
Li Li7 1 0.70189300 0.13913600 0.86103000 1.0
Li Li8 1 0.29810700 0.86086400 0.13897000 1.0
Li Li9 1 0.86086400 0.29810700 0.63897000 1.0
Li Li10 1 0.60996100 0.61433100 0.06289700 1.0
Li Li11 1 0.61433100 0.60996100 0.56289700 1.0
Li Li12 1 0.75433600 0.55356800 0.40272300 1.0
Li Li13 1 0.55356800 0.75433600 0.90272300 1.0
Li Li14 1 0.00587000 0.76604300 0.50527200 1.0
Li Li15 1 0.76604300 0.00587000 0.00527200 1.0
Sb Sb16 1 0.12285700 0.29870700 0.33775000 1.0
Sb Sb17 1 0.29870700 0.12285700 0.83775000 1.0
Sb Sb18 1 0.10714600 0.60549200 0.06783100 1.0
Sb Sb19 1 0.60549200 0.10714600 0.56783100 1.0
Sb Sb20 1 0.76021600 0.10258100 0.38728300 1.0
Sb Sb21 1 0.10258100 0.76021600 0.88728300 1.0
Sb Sb22 1 0.45779600 0.54220400 0.25000000 1.0
Sb Sb23 1 0.54220400 0.45779600 0.75000000 1.0
Sb Sb24 1 0.89741900 0.23978400 0.11271700 1.0
Sb Sb25 1 0.23978400 0.89741900 0.61271700 1.0
Sb Sb26 1 0.39450800 0.89285400 0.43216900 1.0
Sb Sb27 1 0.89285400 0.39450800 0.93216900 1.0
Sb Sb28 1 0.70129300 0.87714300 0.16225000 1.0
Sb Sb29 1 0.87714300 0.70129300 0.66225000 1.0
S S30 1 0.06145100 0.99079500 0.41659400 1.0
S S31 1 0.99079500 0.06145100 0.91659400 1.0
S S32 1 0.08799900 0.15747900 0.21112300 1.0
S S33 1 0.15630200 0.31054300 0.03765000 1.0
S S34 1 0.15747900 0.08799900 0.71112300 1.0
S S35 1 0.31054300 0.15630200 0.53765000 1.0
S S36 1 0.07359800 0.46413200 0.42732300 1.0
S S37 1 0.46413200 0.07359800 0.92732300 1.0
S S38 1 0.46466900 0.15382200 0.35746400 1.0
S S39 1 0.15382200 0.46466900 0.85746400 1.0
S S40 1 0.15595700 0.54819700 0.26789300 1.0
S S41 1 0.54819700 0.15595700 0.76789300 1.0
S S42 1 0.65002600 0.18406400 0.17898400 1.0
S S43 1 0.18406400 0.65002600 0.67898400 1.0
S S44 1 0.36548800 0.54755400 0.12739600 1.0
S S45 1 0.54755400 0.36548800 0.62739600 1.0
S S46 1 0.68602600 0.29691200 0.47450400 1.0
S S47 1 0.06835300 0.93164700 0.25000000 1.0
S S48 1 0.70308800 0.31397400 0.02549600 1.0
S S49 1 0.29691200 0.68602600 0.97450400 1.0
S S50 1 0.93164700 0.06835300 0.75000000 1.0
S S51 1 0.31397400 0.70308800 0.52549600 1.0
S S52 1 0.45244600 0.63451200 0.37260400 1.0
S S53 1 0.63451200 0.45244600 0.87260400 1.0
S S54 1 0.81593600 0.34997400 0.32101600 1.0
S S55 1 0.34997400 0.81593600 0.82101600 1.0
S S56 1 0.45180300 0.84404300 0.23210700 1.0
S S57 1 0.84404300 0.45180300 0.73210700 1.0
S S58 1 0.84617800 0.53533100 0.14253600 1.0
S S59 1 0.53533100 0.84617800 0.64253600 1.0
S S60 1 0.53586800 0.92640200 0.07267700 1.0
S S61 1 0.92640200 0.53586800 0.57267700 1.0
S S62 1 0.68945700 0.84369800 0.46235000 1.0
S S63 1 0.84252100 0.91200100 0.28887700 1.0
S S64 1 0.84369800 0.68945700 0.96235000 1.0
S S65 1 0.91200100 0.84252100 0.78887700 1.0
S S66 1 0.00920500 0.93854900 0.08340600 1.0
S S67 1 0.93854900 0.00920500 0.58340600 1.0
