基础信息
化学式
Sn2Mo15S19
MP-ID
mp-1197201
元素数
3
位点数
72
密度
5.2105
g/cm³
体积
1,456.89
ų
晶胞参数 a
9.4190
Å
晶胞参数 b
9.4190
Å
晶胞参数 c
18.9622
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/m
点群
6/m
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.33 | 9.4811 | 10.3 | (0,0,0,2) |
| 11.81 | 7.4932 | 100.0 | (1,0,-1,1) |
| 14.32 | 6.1835 | 22.9 | (1,-1,0,2) |
| 14.32 | 6.1835 | 45.8 | (1,0,-1,2) |
| 17.75 | 4.9963 | 6.1 | (1,0,-1,3) |
| 18.72 | 4.7406 | 12.6 | (0,0,0,4) |
| 18.84 | 4.7095 | 24.3 | (2,-1,-1,0) |
| 21.06 | 4.2178 | 3.2 | (2,-1,-1,2) |
| 21.68 | 4.0987 | 2.4 | (1,-1,0,4) |
| 21.68 | 4.0987 | 4.8 | (1,0,-1,4) |
| 22.30 | 3.9873 | 5.6 | (2,0,-2,1) |
| 23.75 | 3.7466 | 4.1 | (2,0,-2,2) |
| 26.00 | 3.4270 | 4.1 | (2,0,-2,3) |
| 26.68 | 3.3410 | 5.3 | (2,-1,-1,4) |
| 26.68 | 3.3410 | 2.7 | (1,1,-2,4) |
| 28.24 | 3.1604 | 8.5 | (0,0,0,6) |
| 28.96 | 3.0831 | 2.4 | (3,-1,-2,0) |
| 29.35 | 3.0431 | 20.6 | (3,-1,-2,1) |
| 30.49 | 2.9320 | 10.1 | (3,-1,-2,2) |
| 30.49 | 2.9320 | 5.0 | (2,1,-3,2) |
| 32.31 | 2.7710 | 26.3 | (3,-1,-2,3) |
| 32.94 | 2.7190 | 1.7 | (3,0,-3,0) |
| 34.17 | 2.6243 | 1.7 | (2,-1,-1,6) |
| 34.71 | 2.5846 | 20.8 | (3,-1,-2,4) |
能量属性
形成能/原子
-0.69701
eV/atom
能量/原子
-17.17531
eV/atom
凸包距离
0.0679
eV/atom
未修正能量
-7.5428
eV/atom
体积/原子
20.23
ų
c/a 比
2.0132
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
2.6156
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.001800
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 · 0.528
元素家族
Metalloid-Nonmetal
溶质分数
0.472
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
0.8626
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1720
J/mol·K
Ω 参数
4.9240
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
15.634%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2258
越小混合越稳定
VEC
5.889
价电子浓度，影响相稳定性
混合焓 ΔH_mix
2.097
kJ/mol 且负值为放热混合
熵归一化
0.7852
固溶体倾向
0
相趋势
IM
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-1197201
参考引用
The crystal structure and related material properties of Sn2Mo15S19 were obtained from the Materials Project database (MP-ID: mp-1197201, 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_Sn2Mo15S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.41896701
_cell_length_b 9.41896701
_cell_length_c 18.96224300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2Mo15S19
_chemical_formula_sum 'Sn4 Mo30 S38'
_cell_volume 1456.89032748
_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
Sn Sn0 1 0.66666700 0.33333300 0.60350900 1.0
Sn Sn1 1 0.33333300 0.66666700 0.10350900 1.0
Sn Sn2 1 0.33333300 0.66666700 0.39649100 1.0
Sn Sn3 1 0.66666700 0.33333300 0.89649100 1.0
Mo Mo4 1 0.15386700 0.98145300 0.56011000 1.0
Mo Mo5 1 0.01854700 0.17241400 0.56011000 1.0
Mo Mo6 1 0.82758600 0.84613300 0.56011000 1.0
Mo Mo7 1 0.84613300 0.01854700 0.06011000 1.0
Mo Mo8 1 0.98145300 0.82758600 0.06011000 1.0
Mo Mo9 1 0.17241400 0.15386700 0.06011000 1.0
Mo Mo10 1 0.84613300 0.01854700 0.43989000 1.0
Mo Mo11 1 0.98145300 0.82758600 0.43989000 1.0
Mo Mo12 1 0.17241400 0.15386700 0.43989000 1.0
Mo Mo13 1 0.15386700 0.98145300 0.93989000 1.0
Mo Mo14 1 0.01854700 0.17241400 0.93989000 1.0
Mo Mo15 1 0.82758600 0.84613300 0.93989000 1.0
Mo Mo16 1 0.17719900 0.68350000 0.63224500 1.0
Mo Mo17 1 0.31650000 0.49369900 0.63224500 1.0
Mo Mo18 1 0.50630100 0.82280100 0.63224500 1.0
Mo Mo19 1 0.82280100 0.31650000 0.13224500 1.0
Mo Mo20 1 0.68350000 0.50630100 0.13224500 1.0
Mo Mo21 1 0.49369900 0.17719900 0.13224500 1.0
Mo Mo22 1 0.82280100 0.31650000 0.36775500 1.0
Mo Mo23 1 0.68350000 0.50630100 0.36775500 1.0
Mo Mo24 1 0.49369900 0.17719900 0.36775500 1.0
Mo Mo25 1 0.17719900 0.68350000 0.86775500 1.0
Mo Mo26 1 0.31650000 0.49369900 0.86775500 1.0
Mo Mo27 1 0.50630100 0.82280100 0.86775500 1.0
Mo Mo28 1 0.34964600 0.84233200 0.75000000 1.0
Mo Mo29 1 0.15766800 0.50731400 0.75000000 1.0
Mo Mo30 1 0.49268600 0.65035400 0.75000000 1.0
Mo Mo31 1 0.65035400 0.15766800 0.25000000 1.0
Mo Mo32 1 0.84233200 0.49268600 0.25000000 1.0
Mo Mo33 1 0.50731400 0.34964600 0.25000000 1.0
S S34 1 0.00000000 0.00000000 0.65819300 1.0
S S35 1 0.00000000 0.00000000 0.15819300 1.0
S S36 1 0.00000000 0.00000000 0.34180700 1.0
S S37 1 0.00000000 0.00000000 0.84180700 1.0
S S38 1 0.66666700 0.33333300 0.03455000 1.0
S S39 1 0.33333300 0.66666700 0.53455000 1.0
S S40 1 0.33333300 0.66666700 0.96545000 1.0
S S41 1 0.66666700 0.33333300 0.46545000 1.0
S S42 1 0.04823400 0.69780200 0.75000000 1.0
S S43 1 0.30219800 0.35043200 0.75000000 1.0
S S44 1 0.64956800 0.95176600 0.75000000 1.0
S S45 1 0.95176600 0.30219800 0.25000000 1.0
S S46 1 0.69780200 0.64956800 0.25000000 1.0
S S47 1 0.35043200 0.04823400 0.25000000 1.0
S S48 1 0.96183300 0.68076400 0.55134200 1.0
S S49 1 0.31923600 0.28106900 0.55134200 1.0
S S50 1 0.71893100 0.03816700 0.55134200 1.0
S S51 1 0.03816700 0.31923600 0.05134200 1.0
S S52 1 0.68076400 0.71893100 0.05134200 1.0
S S53 1 0.28106900 0.96183300 0.05134200 1.0
S S54 1 0.03816700 0.31923600 0.44865800 1.0
S S55 1 0.68076400 0.71893100 0.44865800 1.0
S S56 1 0.28106900 0.96183300 0.44865800 1.0
S S57 1 0.96183300 0.68076400 0.94865800 1.0
S S58 1 0.31923600 0.28106900 0.94865800 1.0
S S59 1 0.71893100 0.03816700 0.94865800 1.0
S S60 1 0.37444900 0.99037200 0.64092800 1.0
S S61 1 0.00962800 0.38407700 0.64092800 1.0
S S62 1 0.61592300 0.62555100 0.64092800 1.0
S S63 1 0.62555100 0.00962800 0.14092800 1.0
S S64 1 0.99037200 0.61592300 0.14092800 1.0
S S65 1 0.38407700 0.37444900 0.14092800 1.0
S S66 1 0.62555100 0.00962800 0.35907200 1.0
S S67 1 0.99037200 0.61592300 0.35907200 1.0
S S68 1 0.38407700 0.37444900 0.35907200 1.0
S S69 1 0.37444900 0.99037200 0.85907200 1.0
S S70 1 0.00962800 0.38407700 0.85907200 1.0
S S71 1 0.61592300 0.62555100 0.85907200 1.0
