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DyHf4Pt15

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3296786 · 空间群: P4/mmm (#123)

基础信息

化学式
DyHf4Pt15
MP-ID
mp-3296786
元素数
3
位点数
20
密度
19.4264
g/cm³
体积
325.05
ų
晶胞参数 a
4.0160
Å
晶胞参数 b
4.0160
Å
晶胞参数 c
20.1538
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal P
稳定性
是
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 8)
2θd (Å)Ihkl
38.79 2.3215 100.0 (1,1,5)
44.98 2.0154 16.1 (0,0,10)
45.15 2.0080 33.1 (2,0,0)
65.63 1.4225 21.1 (2,0,10)
65.77 1.4199 10.9 (2,2,0)
78.80 1.2145 12.1 (1,1,15)
79.06 1.2113 25.9 (3,1,5)
83.24 1.1607 11.2 (2,2,10)
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能量属性

形成能/原子
-1.18299
eV/atom
能量/原子
-50.42815
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-50.4282
eV/atom
体积/原子
16.25
ų
c/a 比
5.0183

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
0.0044
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
Pt · 0.750
元素家族
5d-TM
溶质分数
0.250
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
0.6874
高熵判据(>1.0 视为高熵)
混合熵 ΔS
5.7153
J/mol·K
Ω 参数
0.3665
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.281%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4316
越小混合越稳定
价电子浓度 VEC
8.800
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-33.000
kJ/mol 且负值为放热混合
熵归一化
0.6257
固溶体倾向
0
相趋势
AM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.664
家族
Pt-rich Multi-Component
基质元素
Pt · 0.750

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-3296786
参考引用

The crystal structure and related material properties of DyHf4Pt15 were obtained from the Materials Project database (MP-ID: mp-3296786, 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_DyHf4Pt15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01603208
_cell_length_b   4.01603208
_cell_length_c   20.15382665
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyHf4Pt15
_chemical_formula_sum   'Dy1 Hf4 Pt15'
_cell_volume   325.05126875
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00000000  1.0
  Hf  Hf1  1  0.00000000  0.00000000  0.20111582  1.0
  Hf  Hf2  1  0.00000000  0.00000000  0.40057537  1.0
  Hf  Hf3  1  0.00000000  0.00000000  0.59942463  1.0
  Hf  Hf4  1  0.00000000  0.00000000  0.79888418  1.0
  Pt  Pt5  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt6  1  0.50000000  0.50000000  0.20411631  1.0
  Pt  Pt7  1  0.50000000  0.50000000  0.40126380  1.0
  Pt  Pt8  1  0.50000000  0.50000000  0.59873620  1.0
  Pt  Pt9  1  0.50000000  0.50000000  0.79588369  1.0
  Pt  Pt10  1  0.50000000  0.00000000  0.10574564  1.0
  Pt  Pt11  1  0.50000000  0.00000000  0.30247060  1.0
  Pt  Pt12  1  0.50000000  0.00000000  0.50000000  1.0
  Pt  Pt13  1  0.50000000  0.00000000  0.69752940  1.0
  Pt  Pt14  1  0.50000000  0.00000000  0.89425436  1.0
  Pt  Pt15  1  0.00000000  0.50000000  0.10574564  1.0
  Pt  Pt16  1  0.00000000  0.50000000  0.30247060  1.0
  Pt  Pt17  1  0.00000000  0.50000000  0.50000000  1.0
  Pt  Pt18  1  0.00000000  0.50000000  0.69752940  1.0
  Pt  Pt19  1  0.00000000  0.50000000  0.89425436  1.0
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