U(MoO4)2
高熵材料 HEAMP-ID: mp-704406 · 空间群: P3 (#143)
基础信息
化学式
U(MoO4)2
MP-ID
mp-704406
元素数
3
位点数
99
密度
4.9193
g/cm³
体积
1,694.91
ų
晶胞参数 a
17.7398
Å
晶胞参数 b
17.7398
Å
晶胞参数 c
6.2190
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P3
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 |
|---|---|---|---|
| 9.97 | 8.8699 | 4.5 | (2,-1,-1,0) |
| 15.37 | 5.7646 | 17.8 | (1,0,-1,1) |
| 17.32 | 5.1210 | 55.5 | (3,0,-3,0) |
| 17.42 | 5.0921 | 26.6 | (2,-1,-1,1) |
| 18.36 | 4.8335 | 10.1 | (2,0,-2,1) |
| 20.93 | 4.2442 | 15.0 | (3,-1,-2,1) |
| 22.49 | 3.9532 | 58.3 | (3,0,-3,1) |
| 24.66 | 3.6108 | 100.0 | (4,-2,-2,1) |
| 25.34 | 3.5151 | 3.0 | (4,-3,-1,1) |
| 25.34 | 3.5151 | 6.0 | (4,-1,-3,1) |
| 26.59 | 3.3525 | 30.6 | (5,-1,-4,0) |
| 27.29 | 3.2678 | 3.6 | (4,0,-4,1) |
| 28.71 | 3.1095 | 15.7 | (0,0,0,2) |
| 29.12 | 3.0663 | 6.1 | (5,-2,-3,1) |
| 30.23 | 2.9566 | 23.0 | (6,-3,-3,0) |
| 30.23 | 2.9566 | 11.5 | (3,3,-6,0) |
| 30.29 | 2.9510 | 48.0 | (5,-1,-4,1) |
| 30.46 | 2.9344 | 21.2 | (2,-1,-1,2) |
| 32.50 | 2.7547 | 1.9 | (5,0,-5,1) |
| 33.56 | 2.6702 | 2.1 | (6,-3,-3,1) |
| 34.08 | 2.6308 | 3.7 | (6,-2,-4,1) |
| 35.05 | 2.5605 | 10.6 | (6,0,-6,0) |
| 35.25 | 2.5460 | 12.6 | (4,-2,-2,2) |
| 35.60 | 2.5222 | 2.8 | (6,-1,-5,1) |
能量属性
形成能/原子
-2.43357
eV/atom
能量/原子
-9.03052
eV/atom
凸包距离
0.1316
eV/atom
未修正能量
-7.9487
eV/atom
体积/原子
17.12
ų
c/a 比
0.3506
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
18.3149
μB
磁有序
FM
磁性位点数
27
磁化强度/体积
0.010810
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
O · 0.727
元素家族
Metalloid-Nonmetal
溶质分数
0.273
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
0.7595
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.3149
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
48.911%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7122
越小混合越稳定
VEC
4.400
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.6914
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-704406
参考引用
The crystal structure and related material properties of U(MoO4)2 were obtained from the Materials Project database (MP-ID: mp-704406, 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_U(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.73976239
_cell_length_b 17.73976239
_cell_length_c 6.21900000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000146
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(MoO4)2
_chemical_formula_sum 'U9 Mo18 O72'
_cell_volume 1694.91053517
_cell_formula_units_Z 9
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
U U0 1 0.33412900 0.33357600 0.75041800 1.0
U U1 1 0.66666700 0.33333300 0.00996600 1.0
U U2 1 0.33134800 0.99734300 0.26118600 1.0
U U3 1 0.66599500 0.66865200 0.26118600 1.0
U U4 1 0.99944600 0.66587100 0.75041800 1.0
U U5 1 0.00265700 0.33400500 0.26118600 1.0
U U6 1 0.00000000 0.00000000 0.00487200 1.0
U U7 1 0.33333300 0.66666700 0.52880700 1.0
U U8 1 0.66642400 0.00055400 0.75041800 1.0
Mo Mo9 1 0.93207900 0.77127400 0.25090000 1.0
Mo Mo10 1 0.50517400 0.40435400 0.25315100 1.0
Mo Mo11 1 0.56077100 0.82938300 0.25450400 1.0
Mo Mo12 1 0.26861200 0.43922900 0.25450400 1.0
Mo Mo13 1 0.49473700 0.60258000 0.75121900 1.0
Mo Mo14 1 0.59564600 0.10081900 0.25315100 1.0
Mo Mo15 1 0.39742000 0.89215700 0.75121900 1.0
Mo Mo16 1 0.16028900 0.93047100 0.76185800 1.0
Mo Mo17 1 0.89918100 0.49482600 0.25315100 1.0
Mo Mo18 1 0.06952900 0.22981800 0.76185800 1.0
Mo Mo19 1 0.73153300 0.56154600 0.76663300 1.0
Mo Mo20 1 0.77018200 0.83971100 0.76185800 1.0
Mo Mo21 1 0.22872600 0.16080400 0.25090000 1.0
Mo Mo22 1 0.10784300 0.50526300 0.75121900 1.0
Mo Mo23 1 0.43845400 0.16998700 0.76663300 1.0
Mo Mo24 1 0.17061700 0.73138800 0.25450400 1.0
Mo Mo25 1 0.83919600 0.06792100 0.25090000 1.0
Mo Mo26 1 0.83001300 0.26846700 0.76663300 1.0
O O27 1 0.41705400 0.10703900 0.52541300 1.0
O O28 1 0.51167000 0.95993900 0.73220500 1.0
O O29 1 0.68998500 0.58294600 0.52541300 1.0
O O30 1 0.59833300 0.91086000 0.46054400 1.0
O O31 1 0.75245400 0.77631800 0.52216700 1.0
O O32 1 0.11681700 0.81603600 0.75947800 1.0
O O33 1 0.04184500 0.11503200 0.79769000 1.0
O O34 1 0.88367900 0.18230300 0.25193200 1.0
O O35 1 0.64735100 0.08990100 0.48955800 1.0
O O36 1 0.76519800 0.02128100 0.02975700 1.0
O O37 1 0.81769700 0.70137700 0.25193200 1.0
O O38 1 0.31252700 0.40166700 0.46054400 1.0
O O39 1 0.22368200 0.97613600 0.52216700 1.0
O O40 1 0.63356400 0.06713300 0.02592500 1.0
O O41 1 0.44714600 0.74554400 0.32675400 1.0
O O42 1 0.69977000 0.44554800 0.80093000 1.0
O O43 1 0.92718000 0.04155600 0.21300500 1.0
O O44 1 0.37307200 0.21963000 0.77208000 1.0
O O45 1 0.96905100 0.45053000 0.27175600 1.0
O O46 1 0.23163300 0.97542400 0.98702600 1.0
O O47 1 0.68574900 0.58898200 0.98879600 1.0
O O48 1 0.77972600 0.02498300 0.49583200 1.0
O O49 1 0.89296100 0.31001500 0.52541300 1.0
O O50 1 0.15416100 0.36959000 0.24938500 1.0
O O51 1 0.56320800 0.65149600 0.52114200 1.0
O O52 1 0.84655800 0.62692800 0.77208000 1.0
O O53 1 0.44255000 0.35264900 0.48955800 1.0
O O54 1 0.54947000 0.51852100 0.27175600 1.0
O O55 1 0.56947200 0.88203400 0.00365900 1.0
O O56 1 0.97501700 0.75474300 0.49583200 1.0
O O57 1 0.36744700 0.77612100 0.74620800 1.0
O O58 1 0.21542900 0.84583900 0.24938500 1.0
O O59 1 0.74577800 0.30023000 0.80093000 1.0
O O60 1 0.56032900 0.64363300 0.98777000 1.0
O O61 1 0.22387900 0.59132500 0.74620800 1.0
O O62 1 0.02457600 0.25620900 0.98702600 1.0
O O63 1 0.40867500 0.63255300 0.74620800 1.0
O O64 1 0.02386400 0.24754600 0.52216700 1.0
O O65 1 0.59138100 0.37587100 0.20790000 1.0
O O66 1 0.63041000 0.78457100 0.24938500 1.0
O O67 1 0.08330500 0.43967100 0.98777000 1.0
O O68 1 0.90323300 0.31425100 0.98879600 1.0
O O69 1 0.41101800 0.09676700 0.98879600 1.0
O O70 1 0.11796600 0.68743800 0.00365900 1.0
O O71 1 0.62412900 0.21551100 0.20790000 1.0
O O72 1 0.25445600 0.70160200 0.32675400 1.0
O O73 1 0.48147900 0.03094900 0.27175600 1.0
O O74 1 0.43356800 0.36643600 0.02592500 1.0
O O75 1 0.88496800 0.92681300 0.79769000 1.0
O O76 1 0.04006100 0.55173100 0.73220500 1.0
O O77 1 0.97871900 0.74391700 0.02975700 1.0
O O78 1 0.31256200 0.43052800 0.00365900 1.0
O O79 1 0.34850400 0.91171200 0.52114200 1.0
O O80 1 0.35636700 0.91669500 0.98777000 1.0
O O81 1 0.93286700 0.56643200 0.02592500 1.0
O O82 1 0.55445200 0.25422200 0.80093000 1.0
O O83 1 0.11437500 0.07282000 0.21300500 1.0
O O84 1 0.25608300 0.23480200 0.02975700 1.0
O O85 1 0.91009900 0.55745000 0.48955800 1.0
O O86 1 0.95844400 0.88562500 0.21300500 1.0
O O87 1 0.69921900 0.88318300 0.75947800 1.0
O O88 1 0.07318700 0.95815500 0.79769000 1.0
O O89 1 0.78037000 0.15344200 0.77208000 1.0
O O90 1 0.08914000 0.68747300 0.46054400 1.0
O O91 1 0.29862300 0.11632100 0.25193200 1.0
O O92 1 0.44826900 0.48833000 0.73220500 1.0
O O93 1 0.29839800 0.55285400 0.32675400 1.0
O O94 1 0.78448900 0.40861900 0.20790000 1.0
O O95 1 0.08828800 0.43679200 0.52114200 1.0
O O96 1 0.24525700 0.22027400 0.49583200 1.0
O O97 1 0.74379100 0.76836700 0.98702600 1.0
O O98 1 0.18396400 0.30078100 0.75947800 1.0
