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Ce9DyO20

高熵材料 HEA 传统材料 TRA

MP-ID: mp-674320 · 空间群: P-1 (#2)

基础信息

化学式
Ce9DyO20
MP-ID
mp-674320
元素数
3
位点数
30
密度
7.2364
g/cm³
体积
400.09
ų
晶胞参数 a
6.6506
Å
晶胞参数 b
7.6792
Å
晶胞参数 c
8.5827
Å
α 角
102.93
°
β 角
97.39
°
γ 角
106.81
°
空间群
P-1
点群
-1
晶体系统
Triclinic
布拉维格子
Triclinic P
稳定性
否
堆积分数
0.5240

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
28.47 3.1348 100.0 (1,-2,-1)
28.47 3.1346 100.0 (1,0,2)
28.48 3.1345 100.0 (0,2,-2)
28.48 3.1345 100.0 (2,0,-1)
32.98 2.7157 39.2 (2,-2,1)
33.00 2.7142 39.1 (1,2,0)
33.01 2.7139 39.1 (1,0,-3)
47.35 1.9198 36.3 (1,-4,1)
47.35 1.9197 36.2 (3,0,1)
47.35 1.9197 36.2 (3,-2,-2)
47.36 1.9196 36.2 (1,-2,4)
47.37 1.9193 36.2 (0,2,3)
47.37 1.9190 36.2 (2,2,-3)
56.17 1.6375 14.9 (3,-4,0)
56.17 1.6375 14.8 (3,-2,3)
56.17 1.6374 14.8 (2,-4,3)
56.17 1.6374 14.8 (4,-2,0)
56.19 1.6369 14.8 (0,4,1)
56.20 1.6368 14.8 (2,2,2)
56.20 1.6368 14.8 (1,4,-2)
56.20 1.6368 14.8 (3,2,-1)
56.20 1.6367 14.8 (2,-2,-4)
56.20 1.6367 14.8 (0,0,5)
56.20 1.6366 14.8 (3,0,-4)
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能量属性

形成能/原子
-3.85048
eV/atom
能量/原子
-9.08415
eV/atom
凸包距离
0.0177
eV/atom
未修正能量
-17.9720
eV/atom
体积/原子
13.34
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
否
总磁矩
0.7311
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001830
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
0.7449
高熵判据(>1.0 视为高熵)
混合熵 ΔS
6.1929
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
57.710%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.0891
越小混合越稳定
价电子浓度 VEC
3.900
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
0.6780
固溶体倾向
0
相趋势
IM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.647
家族
O-rich Multi-Component
基质元素
O · 0.667

关联任务

关联的计算任务 ID(2 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-674320
参考引用

The crystal structure and related material properties of Ce9DyO20 were obtained from the Materials Project database (MP-ID: mp-674320, 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_Ce9DyO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65062188
_cell_length_b   7.67917738
_cell_length_c   8.58269262
_cell_angle_alpha   102.92681530
_cell_angle_beta   97.39291872
_cell_angle_gamma   106.80852042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce9DyO20
_chemical_formula_sum   'Ce9 Dy1 O20'
_cell_volume   400.08910295
_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
  Ce  Ce0  1  0.80072959  0.60141164  0.60179339  1.0
  Ce  Ce1  1  -0.00000000  0.50000000  -0.00000000  1.0
  Ce  Ce2  1  0.59965779  0.19872006  0.19874250  1.0
  Ce  Ce3  1  0.80048060  0.09986943  0.60202448  1.0
  Ce  Ce4  1  0.60238561  0.70135253  0.19933020  1.0
  Ce  Ce5  1  0.19927041  0.39858836  0.39820661  1.0
  Ce  Ce6  1  0.39761439  0.29864747  0.80066980  1.0
  Ce  Ce7  1  0.19951940  0.90013057  0.39797552  1.0
  Ce  Ce8  1  0.40034221  0.80127994  0.80125750  1.0
  Dy  Dy9  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O10  1  0.85009075  0.32480110  0.45076658  1.0
  O  O11  1  0.64800964  0.92436875  0.05058018  1.0
  O  O12  1  0.94991666  0.77351639  0.15096875  1.0
  O  O13  1  0.85074355  0.82574650  0.45044011  1.0
  O  O14  1  0.44934622  0.52433000  0.65006327  1.0
  O  O15  1  0.64922590  0.42498858  0.04945822  1.0
  O  O16  1  0.74876531  0.37467447  0.75032639  1.0
  O  O17  1  0.25159697  0.12574144  0.25143273  1.0
  O  O18  1  0.44932425  0.02522518  0.64965087  1.0
  O  O19  1  0.94969895  0.27695196  0.15101232  1.0
  O  O20  1  0.55067575  0.97477482  0.35034913  1.0
  O  O21  1  0.05030105  0.72304804  0.84898768  1.0
  O  O22  1  0.25123469  0.62532553  0.24967361  1.0
  O  O23  1  0.74840303  0.87425856  0.74856727  1.0
  O  O24  1  0.35077410  0.57501142  0.95054178  1.0
  O  O25  1  0.05008334  0.22648361  0.84903125  1.0
  O  O26  1  0.55065378  0.47567000  0.34993673  1.0
  O  O27  1  0.14925645  0.17425350  0.54955989  1.0
  O  O28  1  0.35199036  0.07563125  0.94941982  1.0
  O  O29  1  0.14990925  0.67519890  0.54923342  1.0
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