K3Na5V2(Mo3O10)2
高熵材料 HEAMP-ID: mp-1076637 · 空间群: P1 (#1)
基础信息
化学式
K3Na5V2(Mo3O10)2
MP-ID
mp-1076637
元素数
5
位点数
144
密度
4.0610
g/cm³
体积
2,011.36
ų
晶胞参数 a
11.4045
Å
晶胞参数 b
11.7003
Å
晶胞参数 c
17.1219
Å
α 角
110.15
°
β 角
109.05
°
γ 角
89.93
°
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 |
|---|---|---|---|
| 5.86 | 15.0736 | 31.2 | (0,0,1) |
| 11.74 | 7.5368 | 47.7 | (0,0,2) |
| 16.24 | 5.4589 | 10.2 | (0,2,-2) |
| 16.27 | 5.4488 | 11.7 | (0,2,0) |
| 17.65 | 5.0245 | 8.0 | (0,0,3) |
| 21.75 | 4.0858 | 88.9 | (2,2,-2) |
| 21.78 | 4.0809 | 88.3 | (2,-2,0) |
| 22.57 | 3.9397 | 2.6 | (2,2,-3) |
| 22.62 | 3.9315 | 2.6 | (2,-2,-1) |
| 23.31 | 3.8168 | 10.7 | (0,2,-4) |
| 23.37 | 3.8065 | 12.1 | (0,2,2) |
| 23.61 | 3.7684 | 78.4 | (0,0,4) |
| 24.73 | 3.6001 | 5.6 | (2,-2,2) |
| 24.75 | 3.5977 | 5.5 | (2,2,0) |
| 24.83 | 3.5862 | 10.4 | (2,2,-4) |
| 24.89 | 3.5772 | 10.9 | (2,-2,-2) |
| 28.06 | 3.1796 | 5.8 | (2,-2,3) |
| 28.10 | 3.1759 | 6.0 | (2,2,1) |
| 28.20 | 3.1641 | 5.0 | (2,2,-5) |
| 28.28 | 3.1559 | 5.1 | (2,-2,-3) |
| 29.63 | 3.0147 | 2.1 | (0,0,5) |
| 30.56 | 2.9251 | 86.5 | (0,4,-2) |
| 31.13 | 2.8730 | 1.3 | (0,4,-3) |
| 31.16 | 2.8700 | 1.2 | (0,4,-1) |
能量属性
形成能/原子
-1.97473
eV/atom
能量/原子
-7.31650
eV/atom
凸包距离
0.1523
eV/atom
未修正能量
-6.3067
eV/atom
体积/原子
13.97
ų
c/a 比
1.5013
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
50.9324
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.025320
μB/ų
弹性属性
弹性数据暂不开放
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.556
元素家族
Metalloid-Nonmetal
溶质分数
0.444
间隙分数
0.000
高熵合金特征
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2670
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5339
J/mol·K
Ω 参数
2.7938
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
53.681%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0613
越小混合越稳定
VEC
3.722
价电子浓度，影响相稳定性
混合焓 ΔH_mix
2.692
kJ/mol 且负值为放热混合
熵归一化
0.7872
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-1076637
参考引用
The crystal structure and related material properties of K3Na5V2(Mo3O10)2 were obtained from the Materials Project database (MP-ID: mp-1076637, 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_K3Na5V2(Mo3O10)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40444608
_cell_length_b 11.70033874
_cell_length_c 17.12190290
_cell_angle_alpha 110.15017520
_cell_angle_beta 109.05116582
_cell_angle_gamma 89.93220608
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na5V2(Mo3O10)2
_chemical_formula_sum 'K12 Na20 V8 Mo24 O80'
_cell_volume 2011.36104922
_cell_formula_units_Z 4
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 0.30358200 0.06525700 0.10853600 1.0
K K1 1 0.30366700 0.56170600 0.10872900 1.0
K K2 1 0.80237700 0.06479900 0.10918000 1.0
K K3 1 0.80188300 0.56353700 0.10823600 1.0
K K4 1 0.19940900 0.93577200 0.39676100 1.0
K K5 1 0.18724700 0.92229100 0.87531300 1.0
K K6 1 0.68773000 0.42291800 0.87494100 1.0
K K7 1 0.05398200 0.29580300 0.10849800 1.0
K K8 1 0.05157200 0.79278600 0.10692900 1.0
K K9 1 0.55303800 0.29488500 0.10885900 1.0
K K10 1 0.55434500 0.79450100 0.10831800 1.0
K K11 1 0.93697000 0.70104800 0.87513700 1.0
Na Na12 1 0.30931500 0.07211800 0.61164500 1.0
Na Na13 1 0.30959000 0.57066800 0.61047900 1.0
Na Na14 1 0.80908300 0.07010100 0.60978700 1.0
Na Na15 1 0.80814400 0.56997400 0.60803200 1.0
Na Na16 1 0.19967800 0.43707500 0.40537300 1.0
Na Na17 1 0.19847000 0.42815500 0.88687200 1.0
Na Na18 1 0.69894100 0.43672400 0.40478700 1.0
Na Na19 1 0.69912400 0.93646200 0.40471800 1.0
Na Na20 1 0.69863400 0.92916800 0.88727900 1.0
Na Na21 1 0.05847500 0.28881500 0.60912200 1.0
Na Na22 1 0.05919700 0.78866900 0.60839200 1.0
Na Na23 1 0.55890600 0.28854500 0.60826100 1.0
Na Na24 1 0.55897700 0.78871800 0.60942500 1.0
Na Na25 1 0.44930000 0.21838800 0.40547800 1.0
Na Na26 1 0.44785900 0.20833800 0.88746600 1.0
Na Na27 1 0.44833900 0.71841200 0.40480600 1.0
Na Na28 1 0.44947000 0.70879000 0.88753500 1.0
Na Na29 1 0.94937400 0.21865300 0.40549400 1.0
Na Na30 1 0.94866800 0.20852100 0.88778400 1.0
Na Na31 1 0.94885300 0.71736300 0.40497200 1.0
V V32 1 0.10081100 0.08671900 0.74470800 1.0
V V33 1 0.10526300 0.57771200 0.74283800 1.0
V V34 1 0.60174000 0.08083300 0.74611300 1.0
V V35 1 0.59965100 0.58626600 0.74432800 1.0
V V36 1 0.35219900 0.41195600 0.74788600 1.0
V V37 1 0.35431500 0.91275200 0.74468700 1.0
V V38 1 0.85361000 0.40715500 0.74107600 1.0
V V39 1 0.84942000 0.91601500 0.74595200 1.0
Mo Mo40 1 0.00075700 0.99721400 0.99234600 1.0
Mo Mo41 1 0.01121900 0.00243800 0.50609400 1.0
Mo Mo42 1 0.99985600 0.49444000 0.99017700 1.0
Mo Mo43 1 0.01268200 0.50170200 0.50450600 1.0
Mo Mo44 1 0.49959900 0.99448700 0.98918600 1.0
Mo Mo45 1 0.51297400 0.00245200 0.50583700 1.0
Mo Mo46 1 0.49970900 0.49466700 0.99061000 1.0
Mo Mo47 1 0.51210200 0.50198900 0.50454500 1.0
Mo Mo48 1 0.25035900 0.24542900 0.98992200 1.0
Mo Mo49 1 0.26311200 0.25528900 0.50711500 1.0
Mo Mo50 1 0.25082300 0.74343700 0.99028300 1.0
Mo Mo51 1 0.26302800 0.75187100 0.50560800 1.0
Mo Mo52 1 0.75063400 0.24396600 0.99063700 1.0
Mo Mo53 1 0.76188800 0.25169500 0.50340000 1.0
Mo Mo54 1 0.74986000 0.74654200 0.99157100 1.0
Mo Mo55 1 0.76215600 0.75316600 0.50488500 1.0
Mo Mo56 1 0.09664200 0.10414400 0.25753100 1.0
Mo Mo57 1 0.09618700 0.59210400 0.25662900 1.0
Mo Mo58 1 0.59904700 0.10125100 0.25806500 1.0
Mo Mo59 1 0.59769000 0.59892800 0.25882100 1.0
Mo Mo60 1 0.34875200 0.40950700 0.25916800 1.0
Mo Mo61 1 0.35242900 0.90951100 0.25411200 1.0
Mo Mo62 1 0.84711700 0.40913600 0.25886400 1.0
Mo Mo63 1 0.84578900 0.91097000 0.25956300 1.0
O O64 1 0.12749400 0.12689300 0.49424100 1.0
O O65 1 0.11876200 0.11798900 0.98023700 1.0
O O66 1 0.12806500 0.61944500 0.48826000 1.0
O O67 1 0.12125200 0.61133600 0.97876200 1.0
O O68 1 0.62709000 0.11973600 0.48694400 1.0
O O69 1 0.61848200 0.11102400 0.97508600 1.0
O O70 1 0.62777000 0.62051000 0.48753500 1.0
O O71 1 0.61730800 0.61693000 0.97987100 1.0
O O72 1 0.12819700 0.37372900 0.99754700 1.0
O O73 1 0.14706100 0.38859600 0.52343300 1.0
O O74 1 0.13052000 0.87526300 0.00327300 1.0
O O75 1 0.14527700 0.88541400 0.52456000 1.0
O O76 1 0.62821200 0.37254900 0.00132600 1.0
O O77 1 0.64601900 0.38648700 0.52186800 1.0
O O78 1 0.62806000 0.87428800 0.99806500 1.0
O O79 1 0.64595600 0.88684300 0.52213100 1.0
O O80 1 0.38185400 0.12321500 0.49311400 1.0
O O81 1 0.37087100 0.11583800 0.97775200 1.0
O O82 1 0.37844800 0.61714300 0.48906000 1.0
O O83 1 0.36786900 0.61164300 0.97437900 1.0
O O84 1 0.87555900 0.11589100 0.48525500 1.0
O O85 1 0.86895100 0.11392700 0.97720200 1.0
O O86 1 0.87786100 0.61803100 0.48812000 1.0
O O87 1 0.86985500 0.61575100 0.98269100 1.0
O O88 1 0.37812200 0.37560200 0.99869500 1.0
O O89 1 0.39639000 0.38752700 0.52347400 1.0
O O90 1 0.38041600 0.87357500 0.99977100 1.0
O O91 1 0.39778900 0.88612800 0.52461900 1.0
O O92 1 0.88085500 0.37359400 0.00046600 1.0
O O93 1 0.89620000 0.38521500 0.52187100 1.0
O O94 1 0.87746300 0.87900700 0.00152400 1.0
O O95 1 0.89558300 0.88701000 0.52340700 1.0
O O96 1 0.07284800 0.08998100 0.13724500 1.0
O O97 1 0.07704200 0.11131900 0.64409200 1.0
O O98 1 0.07552800 0.58495600 0.13907000 1.0
O O99 1 0.08697300 0.60694200 0.64407500 1.0
O O100 1 0.57618300 0.08552800 0.13785400 1.0
O O101 1 0.58416800 0.10607400 0.64580500 1.0
O O102 1 0.57421900 0.58558000 0.13899900 1.0
O O103 1 0.57786800 0.61061700 0.64379600 1.0
O O104 1 0.45921300 0.38894200 0.36432100 1.0
O O105 1 0.43168100 0.39403100 0.85040600 1.0
O O106 1 0.45267600 0.89232300 0.36422500 1.0
O O107 1 0.42912600 0.89649000 0.84848600 1.0
O O108 1 0.95861300 0.38867300 0.36372600 1.0
O O109 1 0.92872100 0.40017700 0.84826500 1.0
O O110 1 0.95146900 0.88946600 0.36549900 1.0
O O111 1 0.93085500 0.90711700 0.85068100 1.0
O O112 1 0.32634000 0.30512900 0.13861000 1.0
O O113 1 0.33421800 0.29008000 0.64617400 1.0
O O114 1 0.33159300 0.79738000 0.13716800 1.0
O O115 1 0.33610100 0.78731800 0.64467500 1.0
O O116 1 0.82555400 0.30290500 0.13914600 1.0
O O117 1 0.83187100 0.28027600 0.64157200 1.0
O O118 1 0.82437600 0.80493100 0.13976000 1.0
O O119 1 0.83171300 0.79001600 0.64525500 1.0
O O120 1 0.20736900 0.22400600 0.36600000 1.0
O O121 1 0.18309600 0.20200800 0.84966400 1.0
O O122 1 0.21193800 0.70903600 0.36456400 1.0
O O123 1 0.18050100 0.69114400 0.84908300 1.0
O O124 1 0.71002300 0.22586500 0.36366100 1.0
O O125 1 0.68590500 0.19377500 0.85037500 1.0
O O126 1 0.70834500 0.72461000 0.36463100 1.0
O O127 1 0.67996200 0.70160400 0.85018200 1.0
O O128 1 0.43989800 0.07044600 0.27011900 1.0
O O129 1 0.43849400 0.05246000 0.74660400 1.0
O O130 1 0.43771200 0.56740400 0.27013100 1.0
O O131 1 0.43897700 0.54929600 0.74756600 1.0
O O132 1 0.93973700 0.06658300 0.27022200 1.0
O O133 1 0.93817700 0.05218500 0.74610000 1.0
O O134 1 0.93569700 0.56643300 0.26877700 1.0
O O135 1 0.94014300 0.53574200 0.73268500 1.0
O O136 1 0.18741200 0.44719300 0.26975200 1.0
O O137 1 0.18766100 0.43930100 0.74493300 1.0
O O138 1 0.18950400 0.95644600 0.25351500 1.0
O O139 1 0.18926800 0.94957100 0.73504100 1.0
O O140 1 0.68690100 0.45223100 0.27011000 1.0
O O141 1 0.69135000 0.45101700 0.73454700 1.0
O O142 1 0.68513900 0.95312000 0.26929400 1.0
O O143 1 0.68461500 0.94144300 0.74479600 1.0
