Mo15S19
传统材料 TRAMP-ID: mp-31257 · 空间群: P6_3/m (#176)
基础信息
化学式
Mo15S19
MP-ID
mp-31257
元素数
2
位点数
68
密度
4.7343
g/cm³
体积
1,436.89
ų
晶胞参数 a
9.2949
Å
晶胞参数 b
9.2949
Å
晶胞参数 c
19.2045
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 |
|---|---|---|---|
| 9.21 | 9.6022 | 3.0 | (0,0,0,2) |
| 10.99 | 8.0496 | 5.7 | (1,0,-1,0) |
| 11.92 | 7.4239 | 100.0 | (1,0,-1,1) |
| 14.36 | 6.1688 | 39.8 | (1,0,-1,2) |
| 17.70 | 5.0103 | 1.2 | (1,0,-1,3) |
| 18.48 | 4.8011 | 2.9 | (0,0,0,4) |
| 19.10 | 4.6475 | 1.0 | (2,-1,-1,0) |
| 23.97 | 3.7119 | 1.7 | (2,0,-2,2) |
| 27.87 | 3.2007 | 3.3 | (0,0,0,6) |
| 29.73 | 3.0050 | 4.9 | (3,-1,-2,1) |
| 30.05 | 2.9742 | 1.8 | (1,0,-1,6) |
| 30.83 | 2.9004 | 2.4 | (3,-2,-1,2) |
| 30.83 | 2.9004 | 4.8 | (3,-1,-2,2) |
| 32.59 | 2.7479 | 17.0 | (3,-1,-2,3) |
| 34.54 | 2.5968 | 3.7 | (1,0,-1,7) |
| 34.91 | 2.5699 | 14.1 | (3,-1,-2,4) |
| 37.72 | 2.3849 | 1.5 | (3,-1,-2,5) |
| 38.75 | 2.3237 | 7.7 | (4,-2,-2,0) |
| 39.16 | 2.3004 | 13.0 | (1,0,-1,8) |
| 40.69 | 2.2176 | 6.3 | (4,-1,-3,1) |
| 40.93 | 2.2052 | 3.0 | (3,-1,-2,6) |
| 41.03 | 2.1996 | 1.5 | (3,0,-3,5) |
| 41.53 | 2.1746 | 5.0 | (4,-1,-3,2) |
| 42.90 | 2.1080 | 13.8 | (4,-1,-3,3) |
能量属性
形成能/原子
-0.72770
eV/atom
能量/原子
-16.71965
eV/atom
凸包距离
0.0822
eV/atom
未修正能量
-7.7403
eV/atom
体积/原子
21.13
ų
c/a 比
2.0661
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
0.0010
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
N/A
溶质分数
0.441
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.593
家族
Binary Alloy
基质元素
S · 0.559
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-31257
参考引用
The crystal structure and related material properties of Mo15S19 were obtained from the Materials Project database (MP-ID: mp-31257, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Mo15S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.29490624
_cell_length_b 9.29490624
_cell_length_c 19.20446100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000171
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo15S19
_chemical_formula_sum 'Mo30 S38'
_cell_volume 1436.88752232
_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
Mo Mo0 1 0.84169900 0.34660100 0.25000000 1.0
Mo Mo1 1 0.49509800 0.84169900 0.75000000 1.0
Mo Mo2 1 0.34660100 0.50490200 0.75000000 1.0
Mo Mo3 1 0.65339900 0.49509800 0.25000000 1.0
Mo Mo4 1 0.50490200 0.15830100 0.25000000 1.0
Mo Mo5 1 0.15830100 0.65339900 0.75000000 1.0
Mo Mo6 1 0.31615500 0.82743300 0.62984700 1.0
Mo Mo7 1 0.48872300 0.31615500 0.12984700 1.0
Mo Mo8 1 0.82743300 0.51127700 0.12984700 1.0
Mo Mo9 1 0.17256700 0.48872300 0.62984700 1.0
Mo Mo10 1 0.51127700 0.68384500 0.62984700 1.0
Mo Mo11 1 0.68384500 0.17256700 0.12984700 1.0
Mo Mo12 1 0.68384500 0.17256700 0.37015300 1.0
Mo Mo13 1 0.51127700 0.68384500 0.87015300 1.0
Mo Mo14 1 0.17256700 0.48872300 0.87015300 1.0
Mo Mo15 1 0.82743300 0.51127700 0.37015300 1.0
Mo Mo16 1 0.48872300 0.31615500 0.37015300 1.0
Mo Mo17 1 0.31615500 0.82743300 0.87015300 1.0
Mo Mo18 1 0.17673300 0.01711200 0.43704900 1.0
Mo Mo19 1 0.15962000 0.17673300 0.93704900 1.0
Mo Mo20 1 0.01711200 0.84038000 0.93704900 1.0
Mo Mo21 1 0.98288800 0.15962000 0.43704900 1.0
Mo Mo22 1 0.84038000 0.82326700 0.43704900 1.0
Mo Mo23 1 0.82326700 0.98288800 0.93704900 1.0
Mo Mo24 1 0.82326700 0.98288800 0.56295100 1.0
Mo Mo25 1 0.84038000 0.82326700 0.06295100 1.0
Mo Mo26 1 0.98288800 0.15962000 0.06295100 1.0
Mo Mo27 1 0.01711200 0.84038000 0.56295100 1.0
Mo Mo28 1 0.15962000 0.17673300 0.56295100 1.0
Mo Mo29 1 0.17673300 0.01711200 0.06295100 1.0
S S30 1 0.66666700 0.33333300 0.46579600 1.0
S S31 1 0.33333300 0.66666700 0.96579600 1.0
S S32 1 0.33333300 0.66666700 0.53420400 1.0
S S33 1 0.66666700 0.33333300 0.03420400 1.0
S S34 1 0.00000000 0.00000000 0.65876700 1.0
S S35 1 0.00000000 0.00000000 0.15876700 1.0
S S36 1 0.00000000 0.00000000 0.34123300 1.0
S S37 1 0.00000000 0.00000000 0.84123300 1.0
S S38 1 0.69397700 0.04285200 0.25000000 1.0
S S39 1 0.65112400 0.69397700 0.75000000 1.0
S S40 1 0.04285200 0.34887600 0.75000000 1.0
S S41 1 0.95714800 0.65112400 0.25000000 1.0
S S42 1 0.34887600 0.30602300 0.25000000 1.0
S S43 1 0.30602300 0.95714800 0.75000000 1.0
S S44 1 0.01585200 0.63368200 0.64272700 1.0
S S45 1 0.38217000 0.01585200 0.14272700 1.0
S S46 1 0.71394900 0.68509200 0.54764900 1.0
S S47 1 0.63368200 0.61783000 0.14272700 1.0
S S48 1 0.61783000 0.98414800 0.64272700 1.0
S S49 1 0.98414800 0.36631800 0.14272700 1.0
S S50 1 0.98414800 0.36631800 0.35727300 1.0
S S51 1 0.61783000 0.98414800 0.85727300 1.0
S S52 1 0.36631800 0.38217000 0.85727300 1.0
S S53 1 0.63368200 0.61783000 0.35727300 1.0
S S54 1 0.38217000 0.01585200 0.35727300 1.0
S S55 1 0.01585200 0.63368200 0.85727300 1.0
S S56 1 0.31490800 0.02885700 0.54764900 1.0
S S57 1 0.28605100 0.31490800 0.04764900 1.0
S S58 1 0.02885700 0.71394900 0.04764900 1.0
S S59 1 0.97114300 0.28605100 0.54764900 1.0
S S60 1 0.31490800 0.02885700 0.95235100 1.0
S S61 1 0.28605100 0.31490800 0.45235100 1.0
S S62 1 0.02885700 0.71394900 0.45235100 1.0
S S63 1 0.97114300 0.28605100 0.95235100 1.0
S S64 1 0.71394900 0.68509200 0.95235100 1.0
S S65 1 0.68509200 0.97114300 0.45235100 1.0
S S66 1 0.68509200 0.97114300 0.04764900 1.0
S S67 1 0.36631800 0.38217000 0.64272700 1.0
