基础信息
化学式
Cu4Sn7S16
MP-ID
mp-530411
元素数
3
位点数
81
密度
4.5289
g/cm³
体积
1,757.95
ų
晶胞参数 a
12.9722
Å
晶胞参数 b
12.9722
Å
晶胞参数 c
21.0948
Å
α 角
65.58
°
β 角
65.58
°
γ 角
33.29
°
空间群
Cm
点群
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=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.96 | 6.3435 | 1.8 | (0,0,3) |
| 13.97 | 6.3406 | 3.5 | (1,0,-1) |
| 14.47 | 6.1214 | 54.7 | (2,2,2) |
| 14.58 | 6.0760 | 19.2 | (1,1,-2) |
| 14.58 | 6.0755 | 38.4 | (1,0,2) |
| 16.81 | 5.2735 | 1.2 | (1,1,4) |
| 16.82 | 5.2705 | 2.4 | (2,1,0) |
| 18.32 | 4.8420 | 4.0 | (2,1,3) |
| 18.33 | 4.8412 | 2.0 | (2,2,-1) |
| 21.78 | 4.0809 | 3.9 | (3,3,3) |
| 21.86 | 4.0666 | 2.0 | (3,2,1) |
| 23.80 | 3.7383 | 6.4 | (3,2,4) |
| 23.81 | 3.7374 | 3.2 | (3,3,0) |
| 23.94 | 3.7176 | 3.8 | (1,0,-4) |
| 23.95 | 3.7163 | 1.9 | (1,-1,0) |
| 27.96 | 3.1911 | 17.5 | (3,3,6) |
| 27.97 | 3.1898 | 35.0 | (4,3,2) |
| 28.08 | 3.1781 | 23.9 | (2,1,6) |
| 28.09 | 3.1769 | 23.9 | (3,2,-2) |
| 28.09 | 3.1767 | 23.8 | (3,1,2) |
| 28.13 | 3.1717 | 24.1 | (0,0,6) |
| 28.15 | 3.1703 | 48.2 | (2,0,-2) |
| 29.18 | 3.0607 | 2.5 | (4,4,4) |
| 29.40 | 3.0380 | 8.6 | (2,2,-4) |
能量属性
形成能/原子
-0.42826
eV/atom
能量/原子
-13.21178
eV/atom
凸包距离
0.0174
eV/atom
未修正能量
-4.4341
eV/atom
体积/原子
21.70
ų
c/a 比
1.6262
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
Yes
总磁矩
0.5754
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.000330
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 · 0.593
元素家族
Metalloid-Nonmetal
溶质分数
0.407
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
0.9429
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.8397
J/mol·K
Ω 参数
0.1184
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
17.387%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3159
越小混合越稳定
VEC
6.222
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-37.218
kJ/mol 且负值为放热混合
熵归一化
0.8583
固溶体倾向
0
相趋势
AM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-530411
参考引用
The crystal structure and related material properties of Cu4Sn7S16 were obtained from the Materials Project database (MP-ID: mp-530411, 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_Cu4Sn7S16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.97221901
_cell_length_b 12.97221901
_cell_length_c 21.09479262
_cell_angle_alpha 65.58397132
_cell_angle_beta 65.58397132
_cell_angle_gamma 33.29465002
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4Sn7S16
_chemical_formula_sum 'Cu12 Sn21 S48'
_cell_volume 1757.95032322
_cell_formula_units_Z 3
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
Cu Cu0 1 0.00049400 0.00049400 0.99878100 1.0
Cu Cu1 1 0.74920600 0.74920600 0.93715600 1.0
Cu Cu2 1 0.59889600 0.59889600 0.89984200 1.0
Cu Cu3 1 0.66701400 0.66701400 0.66679800 1.0
Cu Cu4 1 0.41572900 0.41572900 0.60401700 1.0
Cu Cu5 1 0.26566800 0.26566800 0.56623900 1.0
Cu Cu6 1 0.33231300 0.33231300 0.33432400 1.0
Cu Cu7 1 0.05445700 0.05445700 0.76350900 1.0
Cu Cu8 1 0.08235500 0.08235500 0.27060200 1.0
Cu Cu9 1 0.94461200 0.94461200 0.23631400 1.0
Cu Cu10 1 0.72114900 0.72114900 0.43025900 1.0
Cu Cu11 1 0.38795200 0.38795200 0.09712700 1.0
Sn Sn12 1 0.66668600 0.16887500 0.91674000 1.0
Sn Sn13 1 0.50075500 0.50075500 0.75079700 1.0
Sn Sn14 1 0.16887500 0.66668600 0.91674000 1.0
Sn Sn15 1 0.33657800 0.33657800 0.83414800 1.0
Sn Sn16 1 0.50305400 0.99385800 0.74844900 1.0
Sn Sn17 1 0.16361900 0.16361900 0.91819600 1.0
Sn Sn18 1 0.99385800 0.50305400 0.74844900 1.0
Sn Sn19 1 0.16749000 0.16749000 0.41728700 1.0
Sn Sn20 1 0.33338000 0.83568100 0.58327400 1.0
Sn Sn21 1 0.83568100 0.33338000 0.58327400 1.0
Sn Sn22 1 0.00334800 0.00334800 0.50073600 1.0
Sn Sn23 1 0.17050500 0.66006700 0.41551400 1.0
Sn Sn24 1 0.83020900 0.83020900 0.58482900 1.0
Sn Sn25 1 0.66006700 0.17050500 0.41551400 1.0
Sn Sn26 1 0.83377200 0.83377200 0.08445500 1.0
Sn Sn27 1 0.99933400 0.50280600 0.24976400 1.0
Sn Sn28 1 0.50280600 0.99933400 0.24976400 1.0
Sn Sn29 1 0.66997500 0.66997500 0.16760600 1.0
Sn Sn30 1 0.83639500 0.32796300 0.08154700 1.0
Sn Sn31 1 0.49744400 0.49744400 0.25182400 1.0
Sn Sn32 1 0.32796300 0.83639500 0.08154700 1.0
S S33 1 0.83387900 0.83387900 0.95851600 1.0
S S34 1 0.66786700 0.66786700 0.78653500 1.0
S S35 1 0.84204400 0.31914500 0.96062200 1.0
S S36 1 0.31914500 0.84204400 0.96062200 1.0
S S37 1 0.50054200 0.50054200 0.87512100 1.0
S S38 1 0.50058100 0.50058100 0.62515700 1.0
S S39 1 0.66089900 0.17350700 0.79339300 1.0
S S40 1 0.33601900 0.33601900 0.95586500 1.0
S S41 1 0.17350700 0.66089900 0.79339300 1.0
S S42 1 0.49343700 0.00743400 0.87329900 1.0
S S43 1 0.33140300 0.33140300 0.71139900 1.0
S S44 1 0.00743400 0.49343700 0.87329900 1.0
S S45 1 0.33450900 0.33450900 0.45265900 1.0
S S46 1 0.50848300 0.98650200 0.62710700 1.0
S S47 1 0.16907700 0.16907700 0.79231900 1.0
S S48 1 0.98650200 0.50848300 0.62710700 1.0
S S49 1 0.34532700 0.82207300 0.70544000 1.0
S S50 1 0.16722700 0.16722700 0.54177600 1.0
S S51 1 0.82207300 0.34532700 0.70544000 1.0
S S52 1 0.99643300 0.99643300 0.87968000 1.0
S S53 1 0.16719900 0.16719900 0.29176200 1.0
S S54 1 0.32775500 0.84014700 0.46005000 1.0
S S55 1 0.84014700 0.32775500 0.46005000 1.0
S S56 1 0.00267100 0.00267100 0.62247200 1.0
S S57 1 0.15994600 0.67414600 0.54025900 1.0
S S58 1 0.99814500 0.99814500 0.37824700 1.0
S S59 1 0.67414600 0.15994600 0.54025900 1.0
S S60 1 0.83077200 0.83077200 0.70765200 1.0
S S61 1 0.00223000 0.00223000 0.12085100 1.0
S S62 1 0.17577000 0.65528100 0.29396500 1.0
S S63 1 0.83597500 0.83597500 0.45885100 1.0
S S64 1 0.65528100 0.17577000 0.29396500 1.0
S S65 1 0.01187400 0.48887700 0.37199600 1.0
S S66 1 0.83268200 0.83268200 0.20814800 1.0
S S67 1 0.48887700 0.01187400 0.37199600 1.0
S S68 1 0.66314500 0.66314500 0.54648800 1.0
S S69 1 0.99458200 0.50610600 0.12649500 1.0
S S70 1 0.50610600 0.99458200 0.12649500 1.0
S S71 1 0.66893700 0.66893700 0.28937200 1.0
S S72 1 0.82698300 0.34115900 0.20657000 1.0
S S73 1 0.66494200 0.66494200 0.04454200 1.0
S S74 1 0.34115900 0.82698300 0.20657000 1.0
S S75 1 0.49776700 0.49776700 0.37493400 1.0
S S76 1 0.50259300 0.50259300 0.12584100 1.0
S S77 1 0.67906700 0.15497200 0.03891100 1.0
S S78 1 0.15497200 0.67906700 0.03891100 1.0
S S79 1 0.32972900 0.32972900 0.21354500 1.0
S S80 1 0.16454900 0.16454900 0.04063800 1.0
