UC5N12O13
高熵材料 HEAMP-ID: mp-728536 · 空间群: P2_1/c (#14)
基础信息
化学式
UC5N12O13
MP-ID
mp-728536
元素数
4
位点数
124
密度
1.9582
g/cm³
体积
2,286.74
ų
晶胞参数 a
8.7670
Å
晶胞参数 b
16.0565
Å
晶胞参数 c
16.6714
Å
α 角
77.01
°
β 角
90.00
°
γ 角
90.00
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
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 |
|---|---|---|---|
| 8.68 | 10.1833 | 72.9 | (0,1,-1) |
| 10.89 | 8.1224 | 2.2 | (0,0,2) |
| 11.47 | 7.7152 | 2.4 | (1,0,1) |
| 12.24 | 7.2326 | 100.0 | (1,1,1) |
| 13.33 | 6.6440 | 1.8 | (1,1,-1) |
| 13.84 | 6.3988 | 47.9 | (0,2,2) |
| 14.87 | 5.9583 | 84.4 | (1,0,2) |
| 15.01 | 5.9012 | 2.4 | (1,1,2) |
| 15.18 | 5.8369 | 82.8 | (1,2,0) |
| 15.24 | 5.8120 | 2.4 | (1,2,1) |
| 16.07 | 5.5146 | 10.2 | (0,1,3) |
| 16.64 | 5.3262 | 8.0 | (0,3,1) |
| 17.42 | 5.0916 | 8.7 | (0,2,-2) |
| 18.50 | 4.7949 | 3.8 | (0,1,-3) |
| 19.01 | 4.6695 | 8.6 | (0,3,-1) |
| 20.26 | 4.3835 | 35.6 | (2,0,0) |
| 21.05 | 4.2210 | 1.9 | (2,1,0) |
| 21.12 | 4.2068 | 19.1 | (1,1,-3) |
| 21.56 | 4.1214 | 18.1 | (1,3,-1) |
| 21.89 | 4.0612 | 11.9 | (0,0,4) |
| 22.08 | 4.0263 | 31.1 | (2,1,-1) |
| 22.73 | 3.9114 | 10.4 | (0,4,0) |
| 23.06 | 3.8576 | 2.1 | (2,0,2) |
| 23.19 | 3.8359 | 15.9 | (1,3,3) |
能量属性
形成能/原子
-0.13365
eV/atom
能量/原子
-7.28942
eV/atom
凸包距离
1.1883
eV/atom
未修正能量
-7.0013
eV/atom
体积/原子
18.44
ų
c/a 比
1.9016
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
22.1184
μB
磁有序
FiM
磁性位点数
40
磁化强度/体积
0.009670
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 · 0.419
元素家族
Metalloid-Nonmetal
溶质分数
0.581
间隙分数
0.548
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1369
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4520
J/mol·K
Ω 参数
3.6385
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
28.025%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4399
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
-1.843
kJ/mol 且负值为放热混合
熵归一化
0.8201
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-728536
参考引用
The crystal structure and related material properties of UC5N12O13 were obtained from the Materials Project database (MP-ID: mp-728536, 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_UC5N12O13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76697000
_cell_length_b 16.05650000
_cell_length_c 16.67141302
_cell_angle_alpha 77.01091613
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UC5N12O13
_chemical_formula_sum 'U4 C20 N48 O52'
_cell_volume 2286.73501737
_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 0.26602700 0.14096900 0.60946100 1.0
U U1 1 0.23397300 0.64096900 0.10946100 1.0
U U2 1 0.73397300 0.85903100 0.39053900 1.0
U U3 1 0.76602700 0.35903100 0.89053900 1.0
C C4 1 0.16626900 0.97861600 0.77528700 1.0
C C5 1 0.33373100 0.47861600 0.27528700 1.0
C C6 1 0.83373100 0.02138400 0.22471300 1.0
C C7 1 0.66626900 0.52138400 0.72471300 1.0
C C8 1 0.29553800 0.20373300 0.79542600 1.0
C C9 1 0.20446200 0.70373300 0.29542600 1.0
C C10 1 0.70446200 0.79626700 0.20457400 1.0
C C11 1 0.79553800 0.29626700 0.70457400 1.0
C C12 1 0.32856600 0.35689200 0.56348700 1.0
C C13 1 0.17143400 0.85689200 0.06348700 1.0
C C14 1 0.67143400 0.64310800 0.43651300 1.0
C C15 1 0.82856600 0.14310800 0.93651300 1.0
C C16 1 0.24613900 0.16652200 0.39512500 1.0
C C17 1 0.25386100 0.66652200 0.89512500 1.0
C C18 1 0.75386100 0.83347800 0.60487500 1.0
C C19 1 0.74613900 0.33347800 0.10487500 1.0
C C20 1 0.19970000 0.94108800 0.56937900 1.0
C C21 1 0.30030000 0.44108800 0.06937900 1.0
C C22 1 0.80030000 0.05891200 0.43062100 1.0
C C23 1 0.69970000 0.55891200 0.93062100 1.0
N N24 1 0.01658900 0.95119500 0.78210100 1.0
N N25 1 0.48341100 0.45119500 0.28210100 1.0
N N26 1 0.98341100 0.04880500 0.21789900 1.0
N N27 1 0.51658900 0.54880500 0.71789900 1.0
N N28 1 0.11693800 0.91325400 0.83817500 1.0
N N29 1 0.38306200 0.41325400 0.33817500 1.0
N N30 1 0.88306200 0.08674600 0.16182500 1.0
N N31 1 0.61693800 0.58674600 0.66182500 1.0
N N32 1 0.32120900 0.13973200 0.86004800 1.0
N N33 1 0.17879100 0.63973200 0.36004800 1.0
N N34 1 0.67879100 0.86026800 0.13995200 1.0
N N35 1 0.82120900 0.36026800 0.63995200 1.0
N N36 1 0.22811100 0.27651100 0.80318200 1.0
N N37 1 0.27188900 0.77651100 0.30318200 1.0
N N38 1 0.77188900 0.72348900 0.19681800 1.0
N N39 1 0.72811100 0.22348900 0.69681800 1.0
N N40 1 0.36773900 0.42958100 0.58918200 1.0
N N41 1 0.13226100 0.92958100 0.08918200 1.0
N N42 1 0.63226100 0.57041900 0.41081800 1.0
N N43 1 0.86773900 0.07041900 0.91081800 1.0
N N44 1 0.22162100 0.41655000 0.57417200 1.0
N N45 1 0.27837900 0.91655000 0.07417200 1.0
N N46 1 0.77837900 0.58345000 0.42582800 1.0
N N47 1 0.72162100 0.08345000 0.92582800 1.0
N N48 1 0.23389500 0.17385900 0.31146000 1.0
N N49 1 0.26610500 0.67385900 0.81146000 1.0
N N50 1 0.76610500 0.82614100 0.68854000 1.0
N N51 1 0.73389500 0.32614100 0.18854000 1.0
N N52 1 0.29509500 0.10326800 0.35736800 1.0
N N53 1 0.20490500 0.60326800 0.85736800 1.0
N N54 1 0.70490500 0.89673200 0.64263200 1.0
N N55 1 0.79509500 0.39673200 0.14263200 1.0
N N56 1 0.10733900 0.90093800 0.52648400 1.0
N N57 1 0.39266100 0.40093800 0.02648400 1.0
N N58 1 0.89266100 0.09906200 0.47351600 1.0
N N59 1 0.60733900 0.59906200 0.97351600 1.0
N N60 1 0.31919900 0.90201200 0.61097400 1.0
N N61 1 0.18080100 0.40201200 0.11097400 1.0
N N62 1 0.68080100 0.09798800 0.38902600 1.0
N N63 1 0.81919900 0.59798800 0.88902600 1.0
N N64 1 0.43979300 0.05788400 0.18161500 1.0
N N65 1 0.06020700 0.55788400 0.68161500 1.0
N N66 1 0.56020700 0.94211600 0.81838500 1.0
N N67 1 0.93979300 0.44211600 0.31838500 1.0
N N68 1 0.32616500 0.68837500 0.55474300 1.0
N N69 1 0.17383500 0.18837500 0.05474300 1.0
N N70 1 0.67383500 0.31162500 0.44525700 1.0
N N71 1 0.82616500 0.81162500 0.94525700 1.0
O O72 1 0.26644000 0.02458100 0.74057000 1.0
O O73 1 0.23356000 0.52458100 0.24057000 1.0
O O74 1 0.73356000 0.97541900 0.25943000 1.0
O O75 1 0.76644000 0.47541900 0.75943000 1.0
O O76 1 0.33356300 0.19653000 0.71978500 1.0
O O77 1 0.16643700 0.69653000 0.21978500 1.0
O O78 1 0.66643700 0.80347000 0.28021500 1.0
O O79 1 0.83356300 0.30347000 0.78021500 1.0
O O80 1 0.36476300 0.29025000 0.54671300 1.0
O O81 1 0.13523700 0.79025000 0.04671300 1.0
O O82 1 0.63523700 0.70975000 0.45328700 1.0
O O83 1 0.86476300 0.20975000 0.95328700 1.0
O O84 1 0.22741400 0.19541700 0.45529900 1.0
O O85 1 0.27258600 0.69541700 0.95529900 1.0
O O86 1 0.77258600 0.80458300 0.54470100 1.0
O O87 1 0.72741400 0.30458300 0.04470100 1.0
O O88 1 0.16793700 0.02102000 0.57497100 1.0
O O89 1 0.33206300 0.52102000 0.07497100 1.0
O O90 1 0.83206300 0.97898000 0.42502900 1.0
O O91 1 0.66793700 0.47898000 0.92502900 1.0
O O92 1 0.45334300 0.10556700 0.59009600 1.0
O O93 1 0.04665700 0.60556700 0.09009600 1.0
O O94 1 0.54665700 0.89443300 0.40990400 1.0
O O95 1 0.95334300 0.39443300 0.90990400 1.0
O O96 1 0.07748100 0.17876700 0.62334400 1.0
O O97 1 0.42251900 0.67876700 0.12334400 1.0
O O98 1 0.92251900 0.82123300 0.37665600 1.0
O O99 1 0.57748100 0.32123300 0.87665600 1.0
O O100 1 0.50009100 0.04407400 0.11745500 1.0
O O101 1 0.99990900 0.54407400 0.61745500 1.0
O O102 1 0.49990900 0.95592600 0.88254500 1.0
O O103 1 0.00009100 0.45592600 0.38254500 1.0
O O104 1 0.34404000 0.00649800 0.22042000 1.0
O O105 1 0.15596000 0.50649800 0.72042000 1.0
O O106 1 0.65596000 0.99350200 0.77958000 1.0
O O107 1 0.84404000 0.49350200 0.27958000 1.0
O O108 1 0.47764500 0.12374100 0.20570700 1.0
O O109 1 0.02235500 0.62374100 0.70570700 1.0
O O110 1 0.52235500 0.87625900 0.79429300 1.0
O O111 1 0.97764500 0.37625900 0.29429300 1.0
O O112 1 0.25620800 0.74080300 0.50021000 1.0
O O113 1 0.24379200 0.24080300 0.00021000 1.0
O O114 1 0.74379200 0.25919700 0.49979000 1.0
O O115 1 0.75620800 0.75919700 0.99979000 1.0
O O116 1 0.34922700 0.61332600 0.54662100 1.0
O O117 1 0.15077300 0.11332600 0.04662100 1.0
O O118 1 0.65077300 0.38667400 0.45337900 1.0
O O119 1 0.84922700 0.88667400 0.95337900 1.0
O O120 1 0.37312600 0.71074900 0.61794900 1.0
O O121 1 0.12687400 0.21074900 0.11794900 1.0
O O122 1 0.62687400 0.28925100 0.38205100 1.0
O O123 1 0.87312600 0.78925100 0.88205100 1.0
