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Np2UO6

高熵材料 HEA

MP-ID: mp-3246432 · 空间群: Immm (#71)

基础信息

化学式
Np2UO6
MP-ID
mp-3246432
元素数
3
位点数
9
密度
11.1826
g/cm³
体积
119.99
ų
晶胞参数 a
6.6325
Å
晶胞参数 b
6.6325
Å
晶胞参数 c
6.6325
Å
α 角
146.15
°
β 角
131.82
°
γ 角
60.18
°
空间群
Immm
点群
mmm
晶体系统
Orthorhombic
布拉维格子
Orthorhombic I
稳定性
否
堆积分数
0.6800

X 射线衍射

衍射图谱
横轴为 2θ (°),纵轴为相对强度,CuKa , λ=1.5406 Å
衍射峰(Top 24)
2θd (Å)Ihkl
28.39 3.1439 100.0 (0,0,1)
28.57 3.1245 98.0 (1,2,-2)
32.96 2.7178 24.8 (2,1,-2)
32.96 2.7178 24.8 (1,2,-1)
33.09 2.7073 24.5 (1,-1,1)
47.07 1.9308 16.5 (1,-1,-1)
47.40 1.9180 16.2 (1,2,-3)
47.40 1.9180 48.6 (0,3,-2)
47.53 1.9129 16.0 (3,3,-3)
55.99 1.6425 7.8 (2,1,-3)
55.99 1.6425 23.5 (3,0,-2)
56.26 1.6351 7.7 (1,-1,2)
56.26 1.6351 7.7 (2,-2,1)
56.30 1.6342 7.7 (3,3,-4)
56.30 1.6342 23.2 (4,2,-3)
56.37 1.6323 15.5 (0,3,-3)
58.74 1.5719 10.7 (0,0,2)
59.14 1.5623 5.3 (2,4,-4)
59.14 1.5623 5.3 (4,2,-2)
69.13 1.3589 10.4 (4,2,-4)
69.43 1.3536 5.1 (2,-2,2)
75.99 1.2523 6.6 (1,-1,-2)
76.41 1.2465 3.3 (1,2,-4)
76.41 1.2465 9.8 (2,1,1)
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能量属性

形成能/原子
-3.71032
eV/atom
能量/原子
-35.02428
eV/atom
凸包距离
0.0143
eV/atom
未修正能量
-35.0243
eV/atom
体积/原子
13.33
ų
c/a 比
-

电子属性

金属性
金属
带隙
0
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
是
总磁矩
5.9635
μB
磁有序
FiM
磁性位点数
3
磁化强度/体积
0.049700
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 · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
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
0.8487
高熵判据(>1.0 视为高熵)
混合熵 ΔS
7.0560
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
55.130%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9774
越小混合越稳定
价电子浓度 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
0.7725
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-3246432
参考引用

The crystal structure and related material properties of Np2UO6 were obtained from the Materials Project database (MP-ID: mp-3246432, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# generated using pymatgen
data_Np2UO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63246844
_cell_length_b   6.63246872
_cell_length_c   6.63246922
_cell_angle_alpha   146.15173844
_cell_angle_beta   131.81820140
_cell_angle_gamma   60.17947138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Np2UO6
_chemical_formula_sum   'Np2 U1 O6'
_cell_volume   119.98591345
_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
  Np  Np0  1  0.16745249  0.66745249  0.50000000  1.0
  Np  Np1  1  0.83254751  0.33254751  0.50000000  1.0
  U  U2  1  0.50000000  0.00000000  0.50000000  1.0
  O  O3  1  0.41958150  0.16645694  0.25312556  1.0
  O  O4  1  0.25286794  0.50000000  0.75286794  1.0
  O  O5  1  0.91333038  0.16645694  0.74687444  1.0
  O  O6  1  0.08666962  0.83354306  0.25312556  1.0
  O  O7  1  0.74713206  0.50000000  0.24713206  1.0
  O  O8  1  0.58041850  0.83354306  0.74687444  1.0
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