U3(C3O8)2
高熵材料 HEAMP-ID: mp-1204076 · 空间群: I23 (#197)
基础信息
化学式
U3(C3O8)2
MP-ID
mp-1204076
元素数
3
位点数
100
密度
2.6647
g/cm³
体积
2,597.71
ų
晶胞参数 a
14.9993
Å
晶胞参数 b
14.9993
Å
晶胞参数 c
14.9993
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I23
点群
23
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 7.22 | 12.2469 | 11.5 | (1,0,0) |
| 10.21 | 8.6599 | 100.0 | (1,1,-1) |
| 12.52 | 7.0707 | 46.2 | (1,1,0) |
| 14.47 | 6.1234 | 8.1 | (2,0,0) |
| 16.18 | 5.4770 | 1.6 | (2,1,-1) |
| 19.17 | 4.6289 | 47.1 | (2,1,0) |
| 20.51 | 4.3299 | 5.3 | (2,2,-2) |
| 21.77 | 4.0823 | 10.4 | (2,2,-1) |
| 24.10 | 3.6926 | 19.9 | (2,1,1) |
| 25.19 | 3.5354 | 11.2 | (2,2,0) |
| 26.24 | 3.3967 | 1.8 | (3,1,0) |
| 28.22 | 3.1621 | 14.9 | (3,2,-1) |
| 29.17 | 3.0617 | 2.5 | (4,0,0) |
| 30.09 | 2.9703 | 1.4 | (2,2,1) |
| 30.98 | 2.8866 | 25.4 | (3,1,1) |
| 31.85 | 2.8096 | 30.6 | (3,2,0) |
| 32.70 | 2.7385 | 2.9 | (4,2,-2) |
| 33.53 | 2.6725 | 1.1 | (4,1,0) |
| 35.14 | 2.5537 | 6.5 | (4,2,-1) |
| 35.92 | 2.4999 | 12.8 | (2,2,2) |
| 36.69 | 2.4494 | 5.1 | (3,2,1) |
| 37.44 | 2.4018 | 1.1 | (5,1,-1) |
| 38.18 | 2.3569 | 7.5 | (4,1,1) |
| 41.03 | 2.1996 | 6.8 | (5,1,0) |
能量属性
形成能/原子
-1.91115
eV/atom
能量/原子
-8.64825
eV/atom
凸包距离
0.5701
eV/atom
未修正能量
-8.2086
eV/atom
体积/原子
25.98
ų
c/a 比
1.0000
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
2.4688
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000950
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 · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
间隙分数
0.240
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8826
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.3376
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
46.945%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6979
越小混合越稳定
VEC
4.000
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
0.8033
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-1204076
参考引用
The crystal structure and related material properties of U3(C3O8)2 were obtained from the Materials Project database (MP-ID: mp-1204076, 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_U3(C3O8)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.99930365
_cell_length_b 14.99930365
_cell_length_c 14.99930365
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural U3(C3O8)2
_chemical_formula_sum 'U12 C24 O64'
_cell_volume 2597.71439409
_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
U U0 1 0.53153600 0.15050900 0.14560500 1.0
U U1 1 0.38593200 0.85439500 0.00490400 1.0
U U2 1 0.38102800 0.99509600 0.84949100 1.0
U U3 1 0.00490400 0.38593200 0.85439500 1.0
U U4 1 0.84949100 0.38102800 0.99509600 1.0
U U5 1 0.14560500 0.53153600 0.15050900 1.0
U U6 1 0.99509600 0.84949100 0.38102800 1.0
U U7 1 0.15050900 0.14560500 0.53153600 1.0
U U8 1 0.85439500 0.00490400 0.38593200 1.0
U U9 1 0.46846400 0.61406800 0.61897200 1.0
U U10 1 0.61406800 0.61897200 0.46846400 1.0
U U11 1 0.61897200 0.46846400 0.61406800 1.0
C C12 1 0.73366100 0.44138100 0.16883900 1.0
C C13 1 0.56482200 0.83116100 0.27254200 1.0
C C14 1 0.29228000 0.72745800 0.55861900 1.0
C C15 1 0.27254200 0.56482200 0.83116100 1.0
C C16 1 0.55861900 0.29228000 0.72745800 1.0
C C17 1 0.16883900 0.73366100 0.44138100 1.0
C C18 1 0.72745800 0.55861900 0.29228000 1.0
C C19 1 0.44138100 0.16883900 0.73366100 1.0
C C20 1 0.83116100 0.27254200 0.56482200 1.0
C C21 1 0.26633900 0.43517800 0.70772000 1.0
C C22 1 0.43517800 0.70772000 0.26633900 1.0
C C23 1 0.70772000 0.26633900 0.43517800 1.0
C C24 1 0.66837900 0.43523300 0.22694300 1.0
C C25 1 0.44143600 0.77305700 0.20829000 1.0
C C26 1 0.23314600 0.79171000 0.56476700 1.0
C C27 1 0.20829000 0.44143600 0.77305700 1.0
C C28 1 0.56476700 0.23314600 0.79171000 1.0
C C29 1 0.22694300 0.66837900 0.43523300 1.0
C C30 1 0.79171000 0.56476700 0.23314600 1.0
C C31 1 0.43523300 0.22694300 0.66837900 1.0
C C32 1 0.77305700 0.20829000 0.44143600 1.0
C C33 1 0.33162100 0.55856400 0.76685400 1.0
C C34 1 0.55856400 0.76685400 0.33162100 1.0
C C35 1 0.76685400 0.33162100 0.55856400 1.0
O O36 1 0.48135500 0.15774900 0.98699500 1.0
O O37 1 0.49436100 0.01300500 0.17075400 1.0
O O38 1 0.32360700 0.82924600 0.84225100 1.0
O O39 1 0.17075400 0.49436000 0.01300500 1.0
O O40 1 0.84225100 0.32360700 0.82924600 1.0
O O41 1 0.98699500 0.48135500 0.15774900 1.0
O O42 1 0.82924600 0.84225100 0.32360700 1.0
O O43 1 0.15774900 0.98699500 0.48135500 1.0
O O44 1 0.01300500 0.17075400 0.49436100 1.0
O O45 1 0.51864500 0.50564000 0.67639300 1.0
O O46 1 0.50564000 0.67639300 0.51864500 1.0
O O47 1 0.67639300 0.51864500 0.50564000 1.0
O O48 1 0.40743500 0.14404000 0.14099500 1.0
O O49 1 0.26644000 0.85900500 0.00304600 1.0
O O50 1 0.26339400 0.99695400 0.85596000 1.0
O O51 1 0.00304600 0.26644000 0.85900500 1.0
O O52 1 0.85596000 0.26339400 0.99695400 1.0
O O53 1 0.14099500 0.40743500 0.14404000 1.0
O O54 1 0.99695400 0.85596000 0.26339400 1.0
O O55 1 0.14404000 0.14099500 0.40743500 1.0
O O56 1 0.85900500 0.00304600 0.26644000 1.0
O O57 1 0.59256500 0.73356000 0.73660600 1.0
O O58 1 0.73356000 0.73660600 0.59256500 1.0
O O59 1 0.73660600 0.59256500 0.73356000 1.0
O O60 1 0.67235800 0.19417000 0.17693400 1.0
O O61 1 0.49542500 0.82306600 0.01723700 1.0
O O62 1 0.47818800 0.98276300 0.80583000 1.0
O O63 1 0.01723700 0.49542500 0.82306600 1.0
O O64 1 0.80583000 0.47818800 0.98276300 1.0
O O65 1 0.17693400 0.67235800 0.19417000 1.0
O O66 1 0.98276300 0.80583000 0.47818800 1.0
O O67 1 0.19417000 0.17693400 0.67235800 1.0
O O68 1 0.82306600 0.01723700 0.49542500 1.0
O O69 1 0.32764200 0.50457500 0.52181200 1.0
O O70 1 0.50457500 0.52181200 0.32764200 1.0
O O71 1 0.52181200 0.32764200 0.50457500 1.0
O O72 1 0.59806100 0.36191400 0.22398900 1.0
O O73 1 0.37407200 0.77601100 0.13792500 1.0
O O74 1 0.23614700 0.86207500 0.63808600 1.0
O O75 1 0.13792500 0.37407200 0.77601100 1.0
O O76 1 0.63808600 0.23614700 0.86207500 1.0
O O77 1 0.22398900 0.59806100 0.36191400 1.0
O O78 1 0.86207500 0.63808600 0.23614700 1.0
O O79 1 0.36191400 0.22398900 0.59806100 1.0
O O80 1 0.77601100 0.13792500 0.37407200 1.0
O O81 1 0.40193900 0.62592800 0.76385300 1.0
O O82 1 0.62592800 0.76385300 0.40193900 1.0
O O83 1 0.76385300 0.40193900 0.62592800 1.0
O O84 1 0.73801300 0.37383300 0.10005700 1.0
O O85 1 0.63795600 0.89994300 0.27377600 1.0
O O86 1 0.36418000 0.72622400 0.62616700 1.0
O O87 1 0.27377600 0.63795600 0.89994300 1.0
O O88 1 0.62616700 0.36418000 0.72622400 1.0
O O89 1 0.10005700 0.73801300 0.37383300 1.0
O O90 1 0.72622400 0.62616700 0.36418000 1.0
O O91 1 0.37383300 0.10005700 0.73801300 1.0
O O92 1 0.89994300 0.27377600 0.63795600 1.0
O O93 1 0.26198700 0.36204400 0.63582000 1.0
O O94 1 0.36204400 0.63582000 0.26198700 1.0
O O95 1 0.63582000 0.26198700 0.36204400 1.0
O O96 1 0.46644100 0.00000000 0.00000000 1.0
O O97 1 0.00000000 0.46644100 0.00000000 1.0
O O98 1 0.00000000 0.00000000 0.46644100 1.0
O O99 1 0.53355900 0.53355900 0.53355900 1.0
