基础信息
化学式
K9(Mo6S7)8
MP-ID
mp-676601
元素数
3
位点数
113
密度
4.7947
g/cm³
体积
2,338.64
ų
晶胞参数 a
10.5722
Å
晶胞参数 b
10.5722
Å
晶胞参数 c
24.1601
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-3
点群
-3
晶体系统
Trigonal
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 |
|---|---|---|---|
| 9.66 | 9.1558 | 100.0 | (1,0,-1,0) |
| 10.33 | 8.5617 | 9.0 | (1,0,-1,1) |
| 10.99 | 8.0534 | 3.4 | (0,0,0,3) |
| 12.13 | 7.2968 | 46.4 | (1,0,-1,2) |
| 14.65 | 6.0470 | 2.5 | (1,0,-1,3) |
| 14.67 | 6.0400 | 3.4 | (0,0,0,4) |
| 17.17 | 5.1640 | 11.4 | (2,-1,-1,1) |
| 17.59 | 5.0418 | 1.2 | (1,0,-1,4) |
| 18.36 | 4.8320 | 1.1 | (0,0,0,5) |
| 19.39 | 4.5779 | 10.3 | (2,0,-2,0) |
| 19.74 | 4.4979 | 1.7 | (2,0,-2,1) |
| 20.79 | 4.2734 | 2.2 | (1,0,-1,5) |
| 22.35 | 3.9779 | 6.4 | (2,-1,-1,4) |
| 24.40 | 3.6484 | 2.5 | (2,0,-2,4) |
| 24.97 | 3.5665 | 1.6 | (2,-1,-1,5) |
| 25.74 | 3.4606 | 1.3 | (3,-1,-2,0) |
| 26.01 | 3.4256 | 1.7 | (3,-1,-2,1) |
| 26.80 | 3.3268 | 2.1 | (3,-1,-2,2) |
| 29.50 | 3.0279 | 3.4 | (3,0,-3,1) |
| 29.54 | 3.0235 | 1.2 | (2,0,-2,6) |
| 29.58 | 3.0200 | 2.4 | (0,0,0,8) |
| 29.75 | 3.0027 | 1.9 | (3,-1,-2,4) |
| 30.20 | 2.9590 | 1.9 | (3,0,-3,2) |
| 30.94 | 2.8900 | 1.5 | (2,-1,-1,7) |
能量属性
形成能/原子
-0.45534
eV/atom
能量/原子
-15.99096
eV/atom
凸包距离
0.4364
eV/atom
未修正能量
-7.0873
eV/atom
体积/原子
20.70
ų
c/a 比
2.2852
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
3.2117
μB
磁有序
FM
磁性位点数
20
磁化强度/体积
0.001370
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 · 0.496
元素家族
N/A
溶质分数
0.504
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.337
家族
S-rich Multi-Component
基质元素
S · 0.496
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-676601
参考引用
The crystal structure and related material properties of K9(Mo6S7)8 were obtained from the Materials Project database (MP-ID: mp-676601, 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_K9(Mo6S7)8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57223691
_cell_length_b 10.57223691
_cell_length_c 24.16006400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000569
_symmetry_Int_Tables_number 1
_chemical_formula_structural K9(Mo6S7)8
_chemical_formula_sum 'K9 Mo48 S56'
_cell_volume 2338.63508149
_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
K K0 1 0.00000000 0.00000000 0.59251500 1.0
K K1 1 0.33333300 0.66666700 0.90293200 1.0
K K2 1 0.33333300 0.66666700 0.36214400 1.0
K K3 1 0.00000000 0.00000000 0.79562300 1.0
K K4 1 0.00000000 0.00000000 0.00000000 1.0
K K5 1 0.00000000 0.00000000 0.20437700 1.0
K K6 1 0.00000000 0.00000000 0.40748500 1.0
K K7 1 0.66666700 0.33333300 0.09706800 1.0
K K8 1 0.66666700 0.33333300 0.63785600 1.0
Mo Mo9 1 0.20711800 0.72253400 0.07892600 1.0
Mo Mo10 1 0.19674000 0.69241500 0.57161200 1.0
Mo Mo11 1 0.00011100 0.48978600 0.28608300 1.0
Mo Mo12 1 0.13764700 0.70982600 0.79427300 1.0
Mo Mo13 1 0.99263400 0.54150800 0.94183900 1.0
Mo Mo14 1 0.07190700 0.45857400 0.47801400 1.0
Mo Mo15 1 0.37321800 0.85835800 0.17245800 1.0
Mo Mo16 1 0.25664000 0.76231500 0.68144100 1.0
Mo Mo17 1 0.14164200 0.51486000 0.17245800 1.0
Mo Mo18 1 0.23768500 0.49432400 0.68144100 1.0
Mo Mo19 1 0.54887500 0.00736600 0.94183900 1.0
Mo Mo20 1 0.38666700 0.92809300 0.47801400 1.0
Mo Mo21 1 0.48967400 0.99988900 0.28608300 1.0
Mo Mo22 1 0.57217900 0.86235300 0.79427300 1.0
Mo Mo23 1 0.27746600 0.48458300 0.07892600 1.0
Mo Mo24 1 0.30758500 0.50432500 0.57161200 1.0
Mo Mo25 1 0.51541700 0.79288200 0.07892600 1.0
Mo Mo26 1 0.49567500 0.80326000 0.57161200 1.0
Mo Mo27 1 0.51021400 0.51032600 0.28608300 1.0
Mo Mo28 1 0.29017400 0.42782100 0.79427300 1.0
Mo Mo29 1 0.45849200 0.45112500 0.94183900 1.0
Mo Mo30 1 0.54142600 0.61333300 0.47801400 1.0
Mo Mo31 1 0.48514000 0.62678200 0.17245800 1.0
Mo Mo32 1 0.50567600 0.74336000 0.68144100 1.0
Mo Mo33 1 0.51486000 0.37321800 0.82754200 1.0
Mo Mo34 1 0.49432400 0.25664000 0.31855900 1.0
Mo Mo35 1 0.54150800 0.54887500 0.05816100 1.0
Mo Mo36 1 0.45857400 0.38666700 0.52198600 1.0
Mo Mo37 1 0.48978600 0.48967400 0.71391700 1.0
Mo Mo38 1 0.70982600 0.57217900 0.20572700 1.0
Mo Mo39 1 0.48458300 0.20711800 0.92107400 1.0
Mo Mo40 1 0.50432500 0.19674000 0.42838800 1.0
Mo Mo41 1 0.72253400 0.51541700 0.92107400 1.0
Mo Mo42 1 0.69241500 0.49567500 0.42838800 1.0
Mo Mo43 1 0.51032600 0.00011100 0.71391700 1.0
Mo Mo44 1 0.42782100 0.13764700 0.20572700 1.0
Mo Mo45 1 0.45112500 0.99263400 0.05816100 1.0
Mo Mo46 1 0.61333300 0.07190700 0.52198600 1.0
Mo Mo47 1 0.85835800 0.48514000 0.82754200 1.0
Mo Mo48 1 0.76231500 0.50567600 0.31855900 1.0
Mo Mo49 1 0.62678200 0.14164200 0.82754200 1.0
Mo Mo50 1 0.74336000 0.23768500 0.31855900 1.0
Mo Mo51 1 0.00736600 0.45849200 0.05816100 1.0
Mo Mo52 1 0.92809300 0.54142600 0.52198600 1.0
Mo Mo53 1 0.99988900 0.51021400 0.71391700 1.0
Mo Mo54 1 0.86235300 0.29017400 0.20572700 1.0
Mo Mo55 1 0.79288200 0.27746600 0.92107400 1.0
Mo Mo56 1 0.80326000 0.30758500 0.42838800 1.0
S S57 1 0.92486200 0.51252500 0.15025800 1.0
S S58 1 0.01076700 0.68517600 0.63860900 1.0
S S59 1 0.98091700 0.66141100 0.02552200 1.0
S S60 1 0.10671500 0.79895500 0.50825400 1.0
S S61 1 0.25501400 0.91549100 0.24505400 1.0
S S62 1 0.26478800 0.94841900 0.74077200 1.0
S S63 1 0.03580700 0.28583600 0.11844100 1.0
S S64 1 0.05461900 0.44019100 0.60275900 1.0
S S65 1 0.25002900 0.96419300 0.11844100 1.0
S S66 1 0.38557200 0.94538100 0.60275900 1.0
S S67 1 0.08450900 0.33952300 0.24505400 1.0
S S68 1 0.05158100 0.31636900 0.74077200 1.0
S S69 1 0.33333300 0.66666700 0.76304200 1.0
S S70 1 0.33333300 0.66666700 0.23575200 1.0
S S71 1 0.33333300 0.66666700 0.01277900 1.0
S S72 1 0.33333300 0.66666700 0.48151500 1.0
S S73 1 0.20104500 0.30776000 0.50825400 1.0
S S74 1 0.33858900 0.31950500 0.02552200 1.0
S S75 1 0.58766200 0.07513800 0.15025800 1.0
S S76 1 0.67441000 0.98923300 0.63860900 1.0
S S77 1 0.48747500 0.41233800 0.15025800 1.0
S S78 1 0.31482400 0.32559000 0.63860900 1.0
S S79 1 0.68049500 0.01908300 0.02552200 1.0
S S80 1 0.69224000 0.89328500 0.50825400 1.0
S S81 1 0.28583600 0.25002900 0.88155900 1.0
S S82 1 0.44019100 0.38557200 0.39724100 1.0
S S83 1 0.33952300 0.25501400 0.75494600 1.0
S S84 1 0.31636900 0.26478800 0.25922800 1.0
S S85 1 0.66047700 0.74498600 0.24505400 1.0
S S86 1 0.68363100 0.73521200 0.74077200 1.0
S S87 1 0.71416400 0.74997100 0.11844100 1.0
S S88 1 0.55980900 0.61442800 0.60275900 1.0
S S89 1 0.31950500 0.98091700 0.97447800 1.0
S S90 1 0.30776000 0.10671500 0.49174600 1.0
S S91 1 0.68517600 0.67441000 0.36139100 1.0
S S92 1 0.51252500 0.58766200 0.84974200 1.0
S S93 1 0.41233800 0.92486200 0.84974200 1.0
S S94 1 0.32559000 0.01076700 0.36139100 1.0
S S95 1 0.79895500 0.69224000 0.49174600 1.0
S S96 1 0.66141100 0.68049500 0.97447800 1.0
S S97 1 0.66666700 0.33333300 0.98722100 1.0
S S98 1 0.66666700 0.33333300 0.51848500 1.0
S S99 1 0.66666700 0.33333300 0.23695800 1.0
S S100 1 0.66666700 0.33333300 0.76424800 1.0
S S101 1 0.91549100 0.66047700 0.75494600 1.0
S S102 1 0.94841900 0.68363100 0.25922800 1.0
S S103 1 0.74997100 0.03580700 0.88155900 1.0
S S104 1 0.61442800 0.05461900 0.39724100 1.0
S S105 1 0.96419300 0.71416400 0.88155900 1.0
S S106 1 0.94538100 0.55980900 0.39724100 1.0
S S107 1 0.74498600 0.08450900 0.75494600 1.0
S S108 1 0.73521200 0.05158100 0.25922800 1.0
S S109 1 0.01908300 0.33858900 0.97447800 1.0
S S110 1 0.89328500 0.20104500 0.49174600 1.0
S S111 1 0.07513800 0.48747500 0.84974200 1.0
S S112 1 0.98923300 0.31482400 0.36139100 1.0
