基础信息
化学式
Cu4Sn15S32
MP-ID
mp-685340
元素数
3
位点数
102
密度
4.3375
g/cm³
体积
2,343.64
ų
晶胞参数 a
7.4453
Å
晶胞参数 b
7.4552
Å
晶胞参数 c
59.7155
Å
α 角
60.04
°
β 角
60.00
°
γ 角
59.96
°
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 |
|---|---|---|---|
| 1.81 | 48.7770 | 36.4 | (0,0,1) |
| 3.62 | 24.3885 | 1.4 | (0,0,2) |
| 7.25 | 12.1943 | 1.1 | (0,0,4) |
| 9.07 | 9.7554 | 1.5 | (0,0,5) |
| 10.88 | 8.1295 | 1.1 | (0,0,6) |
| 14.05 | 6.3029 | 1.2 | (1,1,7) |
| 14.37 | 6.1653 | 1.3 | (0,1,5) |
| 14.53 | 6.0971 | 38.7 | (0,0,8) |
| 14.55 | 6.0870 | 52.6 | (1,1,8) |
| 14.58 | 6.0763 | 37.6 | (1,0,0) |
| 15.26 | 5.8078 | 1.1 | (1,1,9) |
| 16.82 | 5.2714 | 10.4 | (0,1,8) |
| 16.82 | 5.2713 | 5.6 | (1,0,8) |
| 20.02 | 4.4343 | 1.0 | (0,0,11) |
| 23.84 | 3.7322 | 3.0 | (1,1,16) |
| 23.87 | 3.7273 | 3.1 | (1,0,-8) |
| 23.90 | 3.7226 | 3.0 | (2,1,8) |
| 28.03 | 3.1832 | 16.6 | (1,0,16) |
| 28.04 | 3.1817 | 26.7 | (0,1,16) |
| 28.06 | 3.1803 | 33.1 | (1,2,16) |
| 28.07 | 3.1788 | 26.6 | (2,1,16) |
| 28.08 | 3.1774 | 33.5 | (0,2,8) |
| 28.10 | 3.1757 | 26.3 | (1,-1,-8) |
| 28.11 | 3.1743 | 16.8 | (2,0,8) |
能量属性
形成能/原子
-0.39564
eV/atom
能量/原子
-13.56562
eV/atom
凸包距离
0.0634
eV/atom
未修正能量
-4.3964
eV/atom
体积/原子
22.98
ų
c/a 比
8.0206
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
0.7152
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000310
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 · 0.627
元素家族
Metalloid-Nonmetal
溶质分数
0.373
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
0.8520
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.0838
J/mol·K
Ω 参数
0.0906
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
18.170%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3062
越小混合越稳定
VEC
5.804
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-39.019
kJ/mol 且负值为放热混合
熵归一化
0.7756
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-685340
参考引用
The crystal structure and related material properties of Cu4Sn15S32 were obtained from the Materials Project database (MP-ID: mp-685340, 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_Cu4Sn15S32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44525952
_cell_length_b 7.45520759
_cell_length_c 59.71549152
_cell_angle_alpha 60.04088925
_cell_angle_beta 59.99744250
_cell_angle_gamma 59.95579001
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4Sn15S32
_chemical_formula_sum 'Cu8 Sn30 S64'
_cell_volume 2343.64496633
_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
Cu Cu0 1 0.23278668 0.23149861 0.03802701 1.0
Cu Cu1 1 0.27067240 0.23675219 0.15697790 1.0
Cu Cu2 1 0.26447422 0.25088079 0.27922053 1.0
Cu Cu3 1 0.25108907 0.25053351 0.40598049 1.0
Cu Cu4 1 0.25066701 0.25005959 0.53115173 1.0
Cu Cu5 1 0.25046330 0.24984652 0.65623046 1.0
Cu Cu6 1 0.24953059 0.24903297 0.78155043 1.0
Cu Cu7 1 0.24897496 0.24864890 0.90671591 1.0
Sn Sn8 1 0.12166874 0.63098653 0.07704478 1.0
Sn Sn9 1 0.63082023 0.12248033 0.07703513 1.0
Sn Sn10 1 0.63082023 0.63041841 0.07703513 1.0
Sn Sn11 1 0.62796265 0.11507958 0.20374082 1.0
Sn Sn12 1 0.61665891 0.63149139 0.14004479 1.0
Sn Sn13 1 0.62796265 0.62703119 0.20374082 1.0
Sn Sn14 1 0.12067512 0.62924185 0.32760515 1.0
Sn Sn15 1 0.65594353 0.63525405 0.25919355 1.0
Sn Sn16 1 0.62832710 0.12145505 0.32751497 1.0
Sn Sn17 1 0.62832710 0.63009807 0.32751497 1.0
Sn Sn18 1 0.11546327 0.62831127 0.45348927 1.0
Sn Sn19 1 0.62831643 0.11542556 0.45347412 1.0
Sn Sn20 1 0.62939917 0.63051762 0.38869570 1.0
Sn Sn21 1 0.11498815 0.62840922 0.57852418 1.0
Sn Sn22 1 0.62831643 0.62846503 0.45347412 1.0
Sn Sn23 1 0.62842766 0.62842212 0.51434101 1.0
Sn Sn24 1 0.62825451 0.11497407 0.57853104 1.0
Sn Sn25 1 0.11500790 0.62822571 0.70356758 1.0
Sn Sn26 1 0.62825451 0.62852309 0.57853104 1.0
Sn Sn27 1 0.62836623 0.62838476 0.63935803 1.0
Sn Sn28 1 0.62812799 0.11496142 0.70356872 1.0
Sn Sn29 1 0.11202417 0.62817273 0.82895380 1.0
Sn Sn30 1 0.62812799 0.62836086 0.70356872 1.0
Sn Sn31 1 0.62804708 0.62811791 0.76446464 1.0
Sn Sn32 1 0.62811231 0.11201922 0.82894638 1.0
Sn Sn33 1 0.62811231 0.62829744 0.82894638 1.0
Sn Sn34 1 0.09597502 0.62639257 0.95640498 1.0
Sn Sn35 1 0.62615451 0.09641733 0.95634977 1.0
Sn Sn36 1 0.62042829 0.62064290 0.89228574 1.0
Sn Sn37 1 0.62615451 0.62662998 0.95634977 1.0
S S38 1 0.38033160 0.38031029 0.04705951 1.0
S S39 1 0.38033160 0.86288201 0.04705951 1.0
S S40 1 0.37816895 0.37869229 0.10805581 1.0
S S41 1 0.86339856 0.38006101 0.04705993 1.0
S S42 1 0.38387547 0.87472869 0.10833340 1.0
S S43 1 0.38010315 0.37626101 0.17268640 1.0
S S44 1 0.87510799 0.87606999 0.04659401 1.0
S S45 1 0.38010315 0.86214461 0.17268640 1.0
S S46 1 0.86994176 0.39082524 0.10866581 1.0
S S47 1 0.37938611 0.37941424 0.23272318 1.0
S S48 1 0.86968076 0.37738641 0.17194330 1.0
S S49 1 0.86994176 0.86990648 0.10866581 1.0
S S50 1 0.37156568 0.87245468 0.23544062 1.0
S S51 1 0.37765000 0.37973112 0.29746591 1.0
S S52 1 0.85387123 0.87840046 0.17366598 1.0
S S53 1 0.85986681 0.37072044 0.23511962 1.0
S S54 1 0.37765000 0.86289164 0.29746591 1.0
S S55 1 0.37821046 0.37671478 0.35854500 1.0
S S56 1 0.86878207 0.37613061 0.29736959 1.0
S S57 1 0.85986681 0.88845580 0.23511962 1.0
S S58 1 0.38134708 0.87285272 0.35911843 1.0
S S59 1 0.37744339 0.37787557 0.42209996 1.0
S S60 1 0.87302852 0.87382640 0.29741484 1.0
S S61 1 0.87163647 0.38282533 0.35912600 1.0
S S62 1 0.37709668 0.37686090 0.48364769 1.0
S S63 1 0.37744339 0.86788137 0.42209996 1.0
S S64 1 0.86784983 0.37781585 0.42206481 1.0
S S65 1 0.87163647 0.87253021 0.35912600 1.0
S S66 1 0.37704772 0.87439955 0.48426915 1.0
S S67 1 0.37693250 0.37711859 0.54704802 1.0
S S68 1 0.87437416 0.37758263 0.48426117 1.0
S S69 1 0.87406574 0.87394063 0.42225663 1.0
S S70 1 0.37691351 0.37672888 0.60870359 1.0
S S71 1 0.37693250 0.86956472 0.54704802 1.0
S S72 1 0.86941720 0.37697500 0.54707910 1.0
S S73 1 0.87437416 0.87395382 0.48426117 1.0
S S74 1 0.37635843 0.87451895 0.60932546 1.0
S S75 1 0.37676903 0.37694084 0.67208974 1.0
S S76 1 0.37681596 0.37657537 0.73375416 1.0
S S77 1 0.87448531 0.37700752 0.60930808 1.0
S S78 1 0.87437229 0.87430766 0.54712655 1.0
S S79 1 0.37676903 0.86957219 0.67208974 1.0
S S80 1 0.86941805 0.37681599 0.67211875 1.0
S S81 1 0.87448531 0.87404249 0.60930808 1.0
S S82 1 0.37698756 0.87425875 0.73431187 1.0
S S83 1 0.37823995 0.37839595 0.79704244 1.0
S S84 1 0.87437145 0.87432876 0.67212138 1.0
S S85 1 0.37806758 0.37793624 0.85825749 1.0
S S86 1 0.37823995 0.86702462 0.79704244 1.0
S S87 1 0.87419854 0.37759277 0.73429804 1.0
S S88 1 0.86692087 0.37826834 0.79706781 1.0
S S89 1 0.87419854 0.87382440 0.73429804 1.0
S S90 1 0.38195019 0.87413553 0.85872235 1.0
S S91 1 0.37952118 0.37965863 0.92220773 1.0
S S92 1 0.87411242 0.38255167 0.85870377 1.0
S S93 1 0.87447323 0.87435190 0.79710287 1.0
S S94 1 0.37806500 0.37813950 0.98320700 1.0
S S95 1 0.37952118 0.86315836 0.92220773 1.0
S S96 1 0.86309257 0.37957364 0.92222002 1.0
S S97 1 0.87411242 0.87370577 0.85870377 1.0
S S98 1 0.36794978 0.88761388 0.98210281 1.0
S S99 1 0.87254766 0.87229083 0.92285883 1.0
S S100 1 0.88735020 0.36859664 0.98207683 1.0
S S101 1 0.88735020 0.88743850 0.98207683 1.0
