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Li(Fe3P2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-758594 · 空间群: P-6m2 (#187)

基础信息

化学式
Li(Fe3P2)2
MP-ID
mp-758594
元素数
3
位点数
11
密度
6.1528
g/cm³
体积
125.74
ų
晶胞参数 a
6.7024
Å
晶胞参数 b
6.7024
Å
晶胞参数 c
3.2321
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-6m2
点群
-6m2
晶体系统
Hexagonal
布拉维格子
Hexagonal P
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
15.26 5.8044 75.3 (1,0,-1,0)
26.60 3.3512 10.6 (2,-1,-1,0)
27.60 3.2321 3.2 (0,0,0,1)
30.81 2.9022 1.7 (2,0,-2,0)
31.69 2.8239 41.5 (1,0,-1,1)
38.70 2.3264 12.0 (2,-1,-1,1)
41.15 2.1939 29.4 (3,-1,-2,0)
41.83 2.1594 39.4 (2,-2,0,1)
41.83 2.1594 78.8 (2,0,-2,1)
46.96 1.9348 16.4 (3,-3,0,0)
46.96 1.9348 32.8 (3,0,-3,0)
50.26 1.8152 100.0 (3,-1,-2,1)
54.79 1.6756 20.5 (4,-2,-2,0)
54.79 1.6756 10.3 (2,2,-4,0)
55.34 1.6601 1.4 (3,-3,0,1)
55.34 1.6601 2.9 (3,0,-3,1)
56.98 1.6161 25.6 (0,0,0,2)
59.36 1.5569 3.5 (1,0,-1,2)
62.43 1.4876 2.9 (4,-2,-2,1)
63.96 1.4557 1.5 (2,-1,-1,2)
64.69 1.4410 2.7 (4,-1,-3,1)
64.69 1.4410 1.3 (3,1,-4,1)
70.75 1.3316 6.9 (5,-2,-3,0)
70.75 1.3316 3.4 (3,2,-5,0)
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能量属性

形成能/原子
-0.52122
eV/atom
能量/原子
-7.28403
eV/atom
凸包距离
0.0172
eV/atom
未修正能量
-7.2840
eV/atom
体积/原子
11.43
ų
c/a 比
0.4822

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
4.7874
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.038070
μB/ų

弹性属性

体积模量 KVRH
175.385
GPa
剪切模量 GVRH
39.309
GPa
杨氏模量 E
109.729
GPa
泊松比 ν
0.396
Pugh 比 K/G
4.462
维氏硬度估算
0.000
GPa
韧性
Brittle
各向异性
-36.599
拉梅 λ
149.179
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
0.364

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
0.2045
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
9.745%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.3316
越小混合越稳定
价电子浓度 VEC
6.273
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-42.637
kJ/mol 且负值为放热混合
熵归一化
0.8342
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
0.720
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
-36.5990
均匀泊松比 ν
0.3960
Debye 温度
377.8
K
声速
2,859.6
m/s
均匀度
0.3960

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-758594
参考引用

The crystal structure and related material properties of Li(Fe3P2)2 were obtained from the Materials Project database (MP-ID: mp-758594, 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(Fe3P2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70236667
_cell_length_b   6.70236667
_cell_length_c   3.23213800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Fe3P2)2
_chemical_formula_sum   'Li1 Fe6 P4'
_cell_volume   125.74098700
_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  0.33333300  0.66666700  0.00000000  1.0
  Fe  Fe1  1  0.53291000  0.46709000  0.50000000  1.0
  Fe  Fe2  1  0.53291000  0.06582100  0.50000000  1.0
  Fe  Fe3  1  0.93417900  0.46709000  0.50000000  1.0
  Fe  Fe4  1  0.87277800  0.12722200  0.00000000  1.0
  Fe  Fe5  1  0.87277800  0.74555600  0.00000000  1.0
  Fe  Fe6  1  0.25444400  0.12722200  0.00000000  1.0
  P  P7  1  0.66666700  0.33333300  0.00000000  1.0
  P  P8  1  0.69323100  0.84661600  0.50000000  1.0
  P  P9  1  0.15338400  0.30676900  0.50000000  1.0
  P  P10  1  0.15338400  0.84661600  0.50000000  1.0
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