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Dy2Fe2Si2C

高熵材料 HEA 弹性数据 ELA

MP-ID: mp-11705 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Fe2Si2C
MP-ID
mp-11705
元素数
4
位点数
7
密度
7.8044
g/cm³
体积
107.42
ų
晶胞参数 a
5.6264
Å
晶胞参数 b
5.6264
Å
晶胞参数 c
6.7226
Å
α 角
53.47
°
β 角
53.47
°
γ 角
40.80
°
空间群
C2/m
点群
2/m
晶体系统
Monoclinic
布拉维格子
Monoclinic C
稳定性
是
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
17.13 5.1776 7.6 (1,1,1)
21.82 4.0736 14.9 (1,1,0)
25.20 3.5343 67.5 (1,0,0)
26.52 3.3613 32.2 (1,1,2)
34.40 2.6068 28.2 (1,0,-1)
34.46 2.6029 72.8 (2,1,1)
34.54 2.5965 23.2 (0,0,2)
34.65 2.5888 20.5 (2,2,2)
35.62 2.5207 30.5 (1,1,-1)
35.69 2.5154 31.7 (2,2,1)
36.88 2.4372 100.0 (1,0,2)
36.93 2.4341 28.7 (2,1,2)
40.40 2.2328 32.4 (2,1,0)
41.77 2.1623 4.1 (1,1,3)
41.84 2.1589 24.0 (2,2,3)
46.29 1.9613 34.8 (1,-1,0)
48.92 1.8620 1.1 (1,0,-2)
49.04 1.8578 2.3 (3,2,2)
49.71 1.8341 1.1 (2,0,1)
51.73 1.7671 3.2 (2,0,0)
52.15 1.7540 10.6 (3,2,3)
52.38 1.7468 17.8 (2,1,-1)
52.45 1.7445 5.6 (3,2,1)
52.46 1.7443 2.8 (1,1,-2)
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能量属性

形成能/原子
-0.68766
eV/atom
能量/原子
-7.29601
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-7.2960
eV/atom
体积/原子
15.35
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
0.0024
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
μB/ų

弹性属性

体积模量 KVRH
129.258
GPa
剪切模量 GVRH
81.477
GPa
杨氏模量 E
201.990
GPa
泊松比 ν
0.240
Pugh 比 K/G
1.586
维氏硬度估算
12.293
GPa
韧性
Ductile
各向异性
0.529
拉梅 λ
74.940
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
Dy · 0.286
元素家族
Lanthanide
溶质分数
0.714
间隙分数
0.429

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
1.3518
高熵判据(>1.0 视为高熵)
混合熵 ΔS
11.2387
J/mol·K
Ω 参数
1.0726
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
24.636%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4232
越小混合越稳定
价电子浓度 VEC
6.857
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-21.224
kJ/mol 且负值为放热混合
熵归一化
0.9751
固溶体倾向
0
相趋势
AM

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.5290
均匀泊松比 ν
0.2400
Debye 温度
605.3
K
声速
3,582.8
m/s
均匀度
0.2400

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-11705
参考引用

The crystal structure and related material properties of Dy2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-11705, 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_Dy2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62642196
_cell_length_b   5.62642196
_cell_length_c   6.72257532
_cell_angle_alpha   53.47164392
_cell_angle_beta   53.47164392
_cell_angle_gamma   40.80175094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy2Fe2Si2C
_chemical_formula_sum   'Dy2 Fe2 Si2 C1'
_cell_volume   107.42100168
_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  0.94094600  0.94094600  0.79362300  1.0
  Dy  Dy1  1  0.05905400  0.05905400  0.20637700  1.0
  Fe  Fe2  1  0.70108300  0.70108300  0.40454300  1.0
  Fe  Fe3  1  0.29891700  0.29891700  0.59545700  1.0
  Si  Si4  1  0.33785700  0.33785700  0.21690400  1.0
  Si  Si5  1  0.66214300  0.66214300  0.78309600  1.0
  C  C6  1  0.50000000  0.50000000  0.50000000  1.0
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