基础信息
化学式
Sn5(Mo3S4)12
MP-ID
mp-685779
元素数
3
位点数
89
密度
5.4754
g/cm³
体积
1,694.23
ų
晶胞参数 a
11.3323
Å
晶胞参数 b
11.4572
Å
晶胞参数 c
14.6233
Å
α 角
74.85
°
β 角
74.95
°
γ 角
70.29
°
空间群
P-1
点群
-1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 6.38 | 13.8613 | 3.4 | (0,0,1) |
| 8.35 | 10.5867 | 1.8 | (0,1,0) |
| 8.44 | 10.4766 | 1.9 | (1,0,0) |
| 9.49 | 9.3167 | 1.5 | (0,1,1) |
| 9.57 | 9.2383 | 1.6 | (1,0,1) |
| 10.02 | 8.8316 | 1.3 | (1,1,1) |
| 10.02 | 8.8316 | 1.3 | (1,1,0) |
| 11.45 | 7.7305 | 1.2 | (0,1,-1) |
| 11.51 | 7.6891 | 1.1 | (1,0,-1) |
| 13.50 | 6.5611 | 99.9 | (1,1,2) |
| 13.50 | 6.5610 | 99.9 | (1,1,-1) |
| 13.50 | 6.5589 | 100.0 | (1,-1,0) |
| 19.05 | 4.6585 | 25.1 | (2,2,1) |
| 19.05 | 4.6584 | 25.1 | (0,2,2) |
| 19.06 | 4.6571 | 25.2 | (0,2,-1) |
| 19.21 | 4.6204 | 22.2 | (0,0,3) |
| 19.21 | 4.6203 | 22.2 | (2,0,-1) |
| 19.21 | 4.6192 | 22.2 | (2,0,2) |
| 23.29 | 3.8191 | 41.7 | (1,3,1) |
| 23.55 | 3.7779 | 13.0 | (1,-1,-3) |
| 23.55 | 3.7773 | 12.9 | (3,1,1) |
| 23.56 | 3.7767 | 12.9 | (1,-1,3) |
| 30.36 | 2.9440 | 3.9 | (1,3,4) |
| 30.36 | 2.9439 | 3.7 | (3,3,3) |
能量属性
形成能/原子
-0.72370
eV/atom
能量/原子
-16.99287
eV/atom
凸包距离
0.0579
eV/atom
未修正能量
-7.4860
eV/atom
体积/原子
19.04
ų
c/a 比
1.2904
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
0.0031
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 · 0.539
元素家族
Metalloid-Nonmetal
溶质分数
0.461
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
0.8609
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1572
J/mol·K
Ω 参数
5.4999
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.685%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2259
越小混合越稳定
VEC
5.888
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.834
kJ/mol 且负值为放热混合
熵归一化
0.7836
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685779
参考引用
The crystal structure and related material properties of Sn5(Mo3S4)12 were obtained from the Materials Project database (MP-ID: mp-685779, 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_Sn5(Mo3S4)12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33231000
_cell_length_b 11.45719749
_cell_length_c 14.62332172
_cell_angle_alpha 74.84545416
_cell_angle_beta 74.95246741
_cell_angle_gamma 70.28775037
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn5(Mo3S4)12
_chemical_formula_sum 'Sn5 Mo36 S48'
_cell_volume 1694.23407377
_cell_formula_units_Z 1
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
Sn Sn0 1 0.66688500 0.66674700 0.33332200 1.0
Sn Sn1 1 0.33311500 0.33325300 0.66667800 1.0
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn3 1 0.16641200 0.16662100 0.33315500 1.0
Sn Sn4 1 0.83358800 0.83337900 0.66684500 1.0
Mo Mo5 1 0.98442400 0.56941800 0.11095500 1.0
Mo Mo6 1 0.65060100 0.23394900 0.44512700 1.0
Mo Mo7 1 0.31648300 0.90200500 0.78075900 1.0
Mo Mo8 1 0.80328300 0.24202800 0.26936200 1.0
Mo Mo9 1 0.46914400 0.90884100 0.60279600 1.0
Mo Mo10 1 0.13460300 0.57752900 0.93639400 1.0
Mo Mo11 1 0.11926500 0.34315600 0.04728800 1.0
Mo Mo12 1 0.78758200 0.01015100 0.38150600 1.0
Mo Mo13 1 0.45295500 0.67801400 0.71500100 1.0
Mo Mo14 1 0.04492500 0.82466600 0.28409800 1.0
Mo Mo15 1 0.71381400 0.48814700 0.61878100 1.0
Mo Mo16 1 0.38012800 0.15576600 0.95179100 1.0
Mo Mo17 1 0.48387400 0.06821300 0.11269300 1.0
Mo Mo18 1 0.15053600 0.73408100 0.44509000 1.0
Mo Mo19 1 0.81693000 0.40103800 0.77914500 1.0
Mo Mo20 1 0.36159700 0.92364600 0.06475400 1.0
Mo Mo21 1 0.03052800 0.59139900 0.39702900 1.0
Mo Mo22 1 0.69642300 0.25712600 0.73128600 1.0
Mo Mo23 1 0.30357700 0.74287400 0.26871400 1.0
Mo Mo24 1 0.96947200 0.40860100 0.60297100 1.0
Mo Mo25 1 0.63840300 0.07635400 0.93524600 1.0
Mo Mo26 1 0.18307000 0.59896200 0.22085500 1.0
Mo Mo27 1 0.84946400 0.26591900 0.55491000 1.0
Mo Mo28 1 0.51612600 0.93178700 0.88730700 1.0
Mo Mo29 1 0.61987200 0.84423400 0.04820900 1.0
Mo Mo30 1 0.28618600 0.51185300 0.38121900 1.0
Mo Mo31 1 0.95507500 0.17533400 0.71590200 1.0
Mo Mo32 1 0.54704500 0.32198600 0.28499900 1.0
Mo Mo33 1 0.21241800 0.98984900 0.61849400 1.0
Mo Mo34 1 0.88073500 0.65684400 0.95271200 1.0
Mo Mo35 1 0.86539700 0.42247100 0.06360600 1.0
Mo Mo36 1 0.53085600 0.09115900 0.39720400 1.0
Mo Mo37 1 0.19671700 0.75797200 0.73063800 1.0
Mo Mo38 1 0.68351700 0.09799500 0.21924100 1.0
Mo Mo39 1 0.34939900 0.76605100 0.55487300 1.0
Mo Mo40 1 0.01557600 0.43058200 0.88904500 1.0
S S41 1 0.97606700 0.35608300 0.20464300 1.0
S S42 1 0.64259600 0.02240300 0.53836600 1.0
S S43 1 0.30906400 0.68955000 0.87183500 1.0
S S44 1 0.22267000 0.48122100 0.08432800 1.0
S S45 1 0.89027100 0.14825100 0.41759200 1.0
S S46 1 0.55580500 0.81532600 0.75079200 1.0
S S47 1 0.66697900 0.90800000 0.33318700 1.0
S S48 1 0.33349300 0.57496500 0.66674200 1.0
S S49 1 0.99997400 0.23740000 0.99995600 1.0
S S50 1 0.91204800 0.04034000 0.21528500 1.0
S S51 1 0.58022700 0.70723500 0.54565100 1.0
S S52 1 0.24684900 0.37415200 0.87971200 1.0
S S53 1 0.25233700 0.12551000 0.12046300 1.0
S S54 1 0.92015500 0.79287800 0.45370700 1.0
S S55 1 0.58604300 0.45951200 0.78760500 1.0
S S56 1 0.50039200 0.25861400 0.00019700 1.0
S S57 1 0.16669700 0.92530800 0.33318100 1.0
S S58 1 0.83344600 0.59175200 0.66652900 1.0
S S59 1 0.94337500 0.68588900 0.24888000 1.0
S S60 1 0.61011900 0.35181000 0.58229900 1.0
S S61 1 0.28066300 0.01758000 0.91511300 1.0
S S62 1 0.19267600 0.80958000 0.13041900 1.0
S S63 1 0.85680700 0.47798500 0.46169400 1.0
S S64 1 0.52415800 0.14421800 0.79551800 1.0
S S65 1 0.47584200 0.85578200 0.20448200 1.0
S S66 1 0.14319300 0.52201500 0.53830600 1.0
S S67 1 0.80732400 0.19042000 0.86958100 1.0
S S68 1 0.71933700 0.98242000 0.08488700 1.0
S S69 1 0.38988100 0.64819000 0.41770100 1.0
S S70 1 0.05662500 0.31411100 0.75112000 1.0
S S71 1 0.16655400 0.40824800 0.33347100 1.0
S S72 1 0.83330300 0.07469200 0.66681900 1.0
S S73 1 0.49960800 0.74138600 0.99980300 1.0
S S74 1 0.41395700 0.54048800 0.21239500 1.0
S S75 1 0.07984500 0.20712200 0.54629300 1.0
S S76 1 0.74766300 0.87449000 0.87953700 1.0
S S77 1 0.75315100 0.62584800 0.12028800 1.0
S S78 1 0.41977300 0.29276500 0.45434900 1.0
S S79 1 0.08795200 0.95966000 0.78471500 1.0
S S80 1 0.00002600 0.76260000 0.00004400 1.0
S S81 1 0.66650700 0.42503500 0.33325800 1.0
S S82 1 0.33302100 0.09200000 0.66681300 1.0
S S83 1 0.44419500 0.18467400 0.24920800 1.0
S S84 1 0.10972900 0.85174900 0.58240800 1.0
S S85 1 0.77733000 0.51877900 0.91567200 1.0
S S86 1 0.69093600 0.31045000 0.12816500 1.0
S S87 1 0.35740400 0.97759700 0.46163400 1.0
S S88 1 0.02393300 0.64391700 0.79535700 1.0
