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Li(Fe3Ge2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-624492 · 空间群: R-3m (#166)

基础信息

化学式
Li(Fe3Ge2)2
MP-ID
mp-624492
元素数
3
位点数
11
密度
7.2662
g/cm³
体积
144.56
ų
晶胞参数 a
7.1694
Å
晶胞参数 b
7.1694
Å
晶胞参数 c
7.1694
Å
α 角
41.23
°
β 角
41.23
°
γ 角
41.23
°
空间群
R-3m
点群
-3m
晶体系统
Trigonal
布拉维格子
Trigonal R
稳定性
否
堆积分数
0.7400

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
13.52 6.5503 24.7 (1,1,1)
20.82 4.2675 11.9 (1,0,0)
22.26 3.9943 20.4 (1,1,0)
27.23 3.2751 3.4 (2,2,2)
27.31 3.2659 20.4 (2,1,1)
30.59 2.9228 4.3 (2,2,1)
35.57 2.5241 17.3 (1,0,-1)
35.57 2.5241 8.6 (1,-1,0)
38.10 2.3622 1.5 (3,2,2)
38.21 2.3553 7.3 (2,0,1)
38.21 2.3553 3.6 (2,1,0)
41.35 2.1834 55.8 (3,3,3)
41.57 2.1725 46.0 (1,1,-1)
45.36 1.9992 13.5 (2,1,3)
45.36 1.9992 27.0 (3,2,1)
45.41 1.9971 100.0 (2,2,0)
47.60 1.9103 28.4 (1,1,3)
47.60 1.9103 56.7 (3,1,1)
50.95 1.7924 2.8 (3,3,4)
50.95 1.7924 5.5 (4,3,3)
55.57 1.6537 7.5 (4,3,4)
55.57 1.6537 3.8 (4,4,3)
55.66 1.6513 3.0 (3,2,4)
55.66 1.6513 3.0 (4,2,3)
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能量属性

形成能/原子
-0.16761
eV/atom
能量/原子
-6.64226
eV/atom
凸包距离
0.0203
eV/atom
未修正能量
-13.2245
eV/atom
体积/原子
13.14
ų
c/a 比
1.0000

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
14.4252
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.099790
μB/ų

弹性属性

体积模量 KVRH
127.273
GPa
剪切模量 GVRH
59.397
GPa
杨氏模量 E
154.203
GPa
泊松比 ν
0.298
Pugh 比 K/G
2.143
维氏硬度估算
5.942
GPa
韧性
Brittle
各向异性
0.439
拉梅 λ
87.675
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
Fe · 0.545
元素家族
3d-TM
溶质分数
0.455
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
0.9165
高熵判据(>1.0 视为高熵)
混合熵 ΔS
7.6195
J/mol·K
Ω 参数
9.1777
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
5.940%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.2781
越小混合越稳定
价电子浓度 VEC
5.909
价电子浓度,影响相稳定性
混合焓 ΔH_mix
1.220
kJ/mol 且负值为放热混合
熵归一化
0.8342
固溶体倾向
1
相趋势
SS

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.717
家族
Fe-rich Alloy
基质元素
Fe · 0.545

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.4390
均匀泊松比 ν
0.2980
Debye 温度
402.7
K
声速
3,192.8
m/s
均匀度
0.2980

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-624492
参考引用

The crystal structure and related material properties of Li(Fe3Ge2)2 were obtained from the Materials Project database (MP-ID: mp-624492, 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_Li(Fe3Ge2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16943705
_cell_length_b   7.16943705
_cell_length_c   7.16943821
_cell_angle_alpha   41.22669037
_cell_angle_beta   41.22669037
_cell_angle_gamma   41.22669321
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Fe3Ge2)2
_chemical_formula_sum   'Li1 Fe6 Ge4'
_cell_volume   144.56184423
_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
  Li  Li0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.39797359  0.88781632  0.39797359  1.0
  Fe  Fe2  1  0.11218368  0.60202641  0.60202641  1.0
  Fe  Fe3  1  0.60202641  0.60202641  0.11218368  1.0
  Fe  Fe4  1  0.60202641  0.11218368  0.60202641  1.0
  Fe  Fe5  1  0.39797359  0.39797359  0.88781632  1.0
  Fe  Fe6  1  0.88781632  0.39797359  0.39797359  1.0
  Ge  Ge7  1  0.12543281  0.12543281  0.12543281  1.0
  Ge  Ge8  1  0.33261149  0.33261149  0.33261149  1.0
  Ge  Ge9  1  0.66738851  0.66738851  0.66738851  1.0
  Ge  Ge10  1  0.87456719  0.87456719  0.87456719  1.0
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