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Ho3(CuSn)4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1101850 · 空间群: Immm (#71)

基础信息

化学式
Ho3(CuSn)4
MP-ID
mp-1101850
元素数
3
位点数
11
密度
9.1196
g/cm³
体积
222.84
ų
晶胞参数 a
8.3672
Å
晶胞参数 b
8.3672
Å
晶胞参数 c
8.3672
Å
α 角
149.36
°
β 角
131.22
°
γ 角
58.71
°
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
20.99 4.2316 1.1 (1,0,-1)
22.36 3.9763 2.5 (1,2,-2)
24.41 3.6464 1.8 (2,2,-2)
25.78 3.4552 9.8 (1,-1,1)
26.88 3.3170 3.1 (2,0,-1)
27.26 3.2712 6.5 (2,1,-2)
28.59 3.1225 4.4 (0,2,-2)
33.34 2.6875 28.4 (2,3,-3)
33.48 2.6764 100.0 (2,-1,0)
34.42 2.6056 99.2 (3,1,-2)
35.80 2.5081 1.2 (1,3,-3)
36.92 2.4350 3.4 (3,2,-3)
36.98 2.4309 17.0 (3,3,-3)
37.87 2.3755 7.4 (3,0,-1)
40.82 2.2109 42.7 (1,-1,-1)
43.47 2.0817 23.1 (0,3,-3)
45.47 1.9949 6.6 (3,4,-4)
45.58 1.9904 21.8 (4,1,-2)
45.63 1.9882 2.0 (2,4,-4)
46.14 1.9672 10.0 (1,-3,2)
48.91 1.8623 3.6 (2,-2,0)
50.03 1.8232 3.8 (4,4,-4)
50.48 1.8078 10.4 (1,4,-4)
50.59 1.8044 2.0 (3,-1,-1)
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能量属性

形成能/原子
-0.49407
eV/atom
能量/原子
-4.69662
eV/atom
凸包距离
0.0008
eV/atom
未修正能量
-22.4614
eV/atom
体积/原子
20.26
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
0.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
82.772
GPa
剪切模量 GVRH
121.332
GPa
杨氏模量 E
244.519
GPa
泊松比 ν
0.008
Pugh 比 K/G
0.682
维氏硬度估算
48.818
GPa
韧性
Ductile
各向异性
-4.094
拉梅 λ
1.884
GPa

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
Cu · 0.364
元素家族
3d-TM
溶质分数
0.636
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
1.0901
高熵判据(>1.0 视为高熵)
混合熵 ΔS
9.0628
J/mol·K
Ω 参数
2.4639
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
12.471%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3128
越小混合越稳定
价电子浓度 VEC
8.455
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-4.231
kJ/mol 且负值为放热混合
熵归一化
0.9922
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
B
评分
0.573
家族
Cu-rich Multi-Component
基质元素
Cu · 0.364

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
-4.0940
均匀泊松比 ν
0.0080
Debye 温度
513.5
K
声速
3,957.2
m/s
均匀度
0.0080

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1101850
参考引用

The crystal structure and related material properties of Ho3(CuSn)4 were obtained from the Materials Project database (MP-ID: mp-1101850, 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_Ho3(CuSn)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.36723426
_cell_length_b   8.36723426
_cell_length_c   8.36723426
_cell_angle_alpha   149.35774702
_cell_angle_beta   131.21968697
_cell_angle_gamma   58.71372923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho3(CuSn)4
_chemical_formula_sum   'Ho3 Cu4 Sn4'
_cell_volume   222.83833421
_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
  Ho  Ho0  1  0.00000000  -0.00000000  0.00000000  1.0
  Ho  Ho1  1  0.36852984  0.86852984  0.50000000  1.0
  Ho  Ho2  1  0.63147016  0.13147016  0.50000000  1.0
  Cu  Cu3  1  0.64001166  0.32869985  0.31131181  1.0
  Cu  Cu4  1  0.01738804  0.32869985  0.68868819  1.0
  Cu  Cu5  1  0.35998834  0.67130015  0.68868819  1.0
  Cu  Cu6  1  0.98261196  0.67130015  0.31131181  1.0
  Sn  Sn7  1  0.21602421  0.21602421  0.00000000  1.0
  Sn  Sn8  1  0.78397579  0.78397579  0.00000000  1.0
  Sn  Sn9  1  0.70296007  0.50000000  0.20296007  1.0
  Sn  Sn10  1  0.29703993  0.50000000  0.79703993  1.0
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