基础信息
化学式
V(MoS2)2
MP-ID
mp-685874
元素数
3
位点数
56
密度
5.1159
g/cm³
体积
963.58
ų
晶胞参数 a
6.7990
Å
晶胞参数 b
9.6451
Å
晶胞参数 c
15.6889
Å
α 角
86.59
°
β 角
79.46
°
γ 角
72.30
°
空间群
P1
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 |
|---|---|---|---|
| 5.73 | 15.4241 | 8.5 | (0,0,1) |
| 9.63 | 9.1884 | 5.1 | (0,1,0) |
| 11.19 | 7.9085 | 9.4 | (0,1,1) |
| 11.47 | 7.7120 | 6.8 | (0,0,2) |
| 14.07 | 6.2926 | 7.5 | (1,0,1) |
| 14.34 | 6.1749 | 2.9 | (1,1,0) |
| 14.51 | 6.1030 | 4.7 | (1,1,1) |
| 14.97 | 5.9194 | 100.0 | (0,1,2) |
| 15.03 | 5.8949 | 5.2 | (0,1,-2) |
| 15.93 | 5.5642 | 2.6 | (1,0,-1) |
| 16.35 | 5.4223 | 5.9 | (1,1,-1) |
| 16.43 | 5.3962 | 5.2 | (1,0,2) |
| 16.79 | 5.2796 | 3.7 | (1,1,2) |
| 19.31 | 4.5955 | 5.2 | (1,-1,1) |
| 19.32 | 4.5942 | 7.0 | (0,2,0) |
| 19.54 | 4.5439 | 2.5 | (1,0,-2) |
| 19.75 | 4.4948 | 2.3 | (0,1,3) |
| 19.82 | 4.4787 | 1.7 | (0,1,-3) |
| 19.89 | 4.4631 | 2.3 | (1,1,-2) |
| 20.14 | 4.4081 | 2.4 | (0,2,1) |
| 20.28 | 4.3798 | 6.5 | (1,2,1) |
| 20.51 | 4.3310 | 3.0 | (1,1,3) |
| 20.69 | 4.2923 | 7.8 | (1,-1,-1) |
| 21.12 | 4.2071 | 2.1 | (1,-1,2) |
能量属性
形成能/原子
-0.81504
eV/atom
能量/原子
-7.57573
eV/atom
凸包距离
0.3245
eV/atom
未修正能量
-7.2883
eV/atom
体积/原子
17.21
ų
c/a 比
2.3075
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
8.1176
μB
磁有序
FiM
磁性位点数
19
磁化强度/体积
0.008420
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 · 0.571
元素家族
N/A
溶质分数
0.429
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.362
家族
S-rich Multi-Component
基质元素
S · 0.571
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-685874
参考引用
The crystal structure and related material properties of V(MoS2)2 were obtained from the Materials Project database (MP-ID: mp-685874, 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_V(MoS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79900600
_cell_length_b 9.64509041
_cell_length_c 15.68887563
_cell_angle_alpha 86.58627013
_cell_angle_beta 79.46107833
_cell_angle_gamma 72.29966553
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(MoS2)2
_chemical_formula_sum 'V8 Mo16 S32'
_cell_volume 963.58237932
_cell_formula_units_Z 8
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
V V0 1 0.75017100 0.95789600 0.41313200 1.0
V V1 1 0.46717300 0.03534100 0.08320500 1.0
V V2 1 0.17039600 0.82023600 0.30243200 1.0
V V3 1 0.22253100 0.50545600 0.91355700 1.0
V V4 1 0.86081400 0.04466900 0.09405700 1.0
V V5 1 0.83614900 0.08783400 0.63377000 1.0
V V6 1 0.67934200 0.77936800 0.82255700 1.0
V V7 1 0.37176600 0.02630800 0.60457800 1.0
Mo Mo8 1 0.50186000 0.68114600 0.05694300 1.0
Mo Mo9 1 0.75279300 0.54423400 0.37050900 1.0
Mo Mo10 1 0.17081200 0.37372400 0.19094600 1.0
Mo Mo11 1 0.95297400 0.63986700 0.55846000 1.0
Mo Mo12 1 0.05746700 0.76173800 0.15127400 1.0
Mo Mo13 1 0.42827900 0.16836300 0.30924800 1.0
Mo Mo14 1 0.36730700 0.94262100 0.92735000 1.0
Mo Mo15 1 0.28217900 0.96575600 0.42198400 1.0
Mo Mo16 1 0.69169500 0.39156600 0.68389500 1.0
Mo Mo17 1 0.71972700 0.45627400 0.17695000 1.0
Mo Mo18 1 0.49898300 0.70955800 0.53185000 1.0
Mo Mo19 1 0.02350900 0.15218100 0.30269000 1.0
Mo Mo20 1 0.94008000 0.17383200 0.79027000 1.0
Mo Mo21 1 0.75475700 0.94650400 0.93539300 1.0
Mo Mo22 1 0.20796300 0.47569700 0.66808800 1.0
Mo Mo23 1 0.53290300 0.17508000 0.78466900 1.0
S S24 1 0.22306700 0.91976700 0.07333400 1.0
S S25 1 0.35339200 0.98239200 0.23856400 1.0
S S26 1 0.99413100 0.22518800 0.14984100 1.0
S S27 1 0.79503500 0.47892100 0.02491200 1.0
S S28 1 0.88996800 0.59809000 0.22545200 1.0
S S29 1 0.70960500 0.87647900 0.56329600 1.0
S S30 1 0.75524900 0.82871000 0.07301800 1.0
S S31 1 0.43953600 0.14187900 0.46169400 1.0
S S32 1 0.11949000 0.35736300 0.34249500 1.0
S S33 1 0.95486500 0.70659000 0.40046400 1.0
S S34 1 0.83489500 0.96303600 0.75994100 1.0
S S35 1 0.85865500 0.96073600 0.25931300 1.0
S S36 1 0.49428900 0.24141400 0.64091300 1.0
S S37 1 0.53328000 0.22709800 0.15299100 1.0
S S38 1 0.30409100 0.50937800 0.51857100 1.0
S S39 1 0.23968500 0.53786100 0.06036700 1.0
S S40 1 0.40606400 0.62544000 0.68755600 1.0
S S41 1 0.38316500 0.63982500 0.20947600 1.0
S S42 1 0.16686400 0.89363200 0.56968700 1.0
S S43 1 0.97611300 0.10359400 0.94361600 1.0
S S44 1 0.91986300 0.10907800 0.45658800 1.0
S S45 1 0.62888500 0.36957100 0.83628500 1.0
S S46 1 0.65531700 0.33550000 0.31833100 1.0
S S47 1 0.42509300 0.68658000 0.90834200 1.0
S S48 1 0.43402400 0.71883100 0.38391700 1.0
S S49 1 0.33797700 0.99179400 0.76961000 1.0
S S50 1 0.04153600 0.23343300 0.64342800 1.0
S S51 1 0.77623900 0.48362500 0.52365800 1.0
S S52 1 0.84707700 0.59396600 0.70989700 1.0
S S53 1 0.43749500 0.16980300 0.95783200 1.0
S S54 1 0.16396600 0.34704400 0.81128900 1.0
S S55 1 0.96945900 0.70813600 0.88351500 1.0
