Li3Fe5O12
高熵材料 HEA 传统材料 TRAMP-ID: mp-759319 · 空间群: P1 (#1)
基础信息
化学式
Li3Fe5O12
MP-ID
mp-759319
元素数
3
位点数
40
密度
3.8055
g/cm³
体积
429.41
ų
晶胞参数 a
5.0272
Å
晶胞参数 b
5.0723
Å
晶胞参数 c
18.5271
Å
α 角
93.65
°
β 角
92.61
°
γ 角
113.99
°
空间群
P1
点群
-
晶体系统
Triclinic
布拉维格子
-
稳定性
否
堆积分数
-
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）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.60 | 9.2163 | 17.4 | (0,0,2) |
| 19.23 | 4.6153 | 8.0 | (0,1,0) |
| 19.26 | 4.6081 | 14.1 | (0,0,4) |
| 19.39 | 4.5787 | 7.3 | (1,0,0) |
| 20.73 | 4.2842 | 100.0 | (0,1,-2) |
| 20.98 | 4.2350 | 97.3 | (1,0,-2) |
| 20.98 | 4.2344 | 2.5 | (1,-1,0) |
| 22.31 | 3.9854 | 8.2 | (0,1,2) |
| 22.35 | 3.9782 | 8.3 | (1,0,2) |
| 23.02 | 3.8627 | 7.8 | (1,-1,2) |
| 23.21 | 3.8329 | 7.7 | (1,-1,-2) |
| 26.07 | 3.4187 | 2.8 | (0,1,-4) |
| 26.34 | 3.3833 | 4.5 | (1,0,-4) |
| 28.48 | 3.1339 | 51.0 | (1,-1,4) |
| 28.54 | 3.1277 | 3.9 | (1,0,4) |
| 28.58 | 3.1232 | 3.3 | (0,1,4) |
| 28.78 | 3.1022 | 53.7 | (1,-1,-4) |
| 29.07 | 3.0721 | 3.8 | (0,0,6) |
| 32.72 | 2.7367 | 1.1 | (1,1,0) |
| 33.55 | 2.6708 | 2.6 | (0,1,-6) |
| 33.84 | 2.6490 | 1.9 | (1,0,-6) |
| 35.13 | 2.5545 | 2.2 | (1,1,2) |
| 35.66 | 2.5179 | 1.8 | (1,-2,0) |
| 35.92 | 2.5001 | 1.7 | (2,-1,0) |
能量属性
形成能/原子
-1.45491
eV/atom
能量/原子
-6.82753
eV/atom
凸包距离
0.1455
eV/atom
未修正能量
-
eV/atom
体积/原子
-
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
38.0012
μB
磁有序
FM
磁性位点数
10
磁化强度/体积
0.088500
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
O · 0.600
元素家族
Metalloid-Nonmetal
溶质分数
0.400
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
0.9376
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.7955
J/mol·K
Ω 参数
2.8775
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.031%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9801
越小混合越稳定
价电子浓度 VEC
4.550
价电子浓度，影响相稳定性
混合焓 ΔH_mix
1.500
kJ/mol 且负值为放热混合
熵归一化
0.8535
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
C
评分
0.431
家族
O-rich Multi-Component
基质元素
O · 0.600
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-759319
参考引用
The crystal structure and related material properties of Li3Fe5O12 were obtained from the Materials Project database (MP-ID: mp-759319, 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.}
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原始 CIF 数据
# generated using pymatgen
data_Li3Fe5O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02715300
_cell_length_b 5.07229020
_cell_length_c 18.52707508
_cell_angle_alpha 93.65448032
_cell_angle_beta 92.61053331
_cell_angle_gamma 113.99046347
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Fe5O12
_chemical_formula_sum 'Li6 Fe10 O24'
_cell_volume 429.41112933
_cell_formula_units_Z 2
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 0.67939500 0.19453500 0.10656200 1.0
Li Li1 1 0.69159900 0.18206600 0.60620200 1.0
Li Li2 1 0.82997900 0.61945000 0.74238500 1.0
Li Li3 1 0.14569800 0.35038800 0.24860600 1.0
Li Li4 1 0.06684000 0.92684200 0.12464900 1.0
Li Li5 1 0.07973700 0.93768600 0.62402500 1.0
Fe Fe6 1 0.92854800 0.05866200 0.37792600 1.0
Fe Fe7 1 0.01829600 0.53438500 0.00406400 1.0
Fe Fe8 1 0.93710800 0.07269800 0.87726200 1.0
Fe Fe9 1 0.01768600 0.52334200 0.50484700 1.0
Fe Fe10 1 0.48633700 0.99977100 0.24663200 1.0
Fe Fe11 1 0.48430400 0.99551200 0.74740200 1.0
Fe Fe12 1 0.57691900 0.42911600 0.37814800 1.0
Fe Fe13 1 0.57159900 0.42899300 0.87773400 1.0
Fe Fe14 1 0.43185400 0.58316200 0.12418300 1.0
Fe Fe15 1 0.42485700 0.56962500 0.62470000 1.0
O O16 1 0.81152700 0.29037600 0.30770600 1.0
O O17 1 0.70357800 0.20192700 0.44432600 1.0
O O18 1 0.91116400 0.73898100 0.43257100 1.0
O O19 1 0.80264400 0.30525100 0.80836900 1.0
O O20 1 0.73023300 0.56514600 0.07148800 1.0
O O21 1 0.70762000 0.20623100 0.94465400 1.0
O O22 1 0.90487900 0.74442000 0.93297400 1.0
O O23 1 0.73759700 0.55832300 0.56886600 1.0
O O24 1 0.72405600 0.92848600 0.17928600 1.0
O O25 1 0.42068800 0.27546300 0.18114700 1.0
O O26 1 0.59603400 0.74826200 0.32417300 1.0
O O27 1 0.72342000 0.90073000 0.68037800 1.0
O O28 1 0.47394400 0.29183600 0.68148400 1.0
O O29 1 0.25934100 0.10797800 0.31660300 1.0
O O30 1 0.62266200 0.75678100 0.81998800 1.0
O O31 1 0.26045100 0.09308400 0.82007500 1.0
O O32 1 0.33308900 0.82121600 0.05834900 1.0
O O33 1 0.23551600 0.38406000 0.43090900 1.0
O O34 1 0.09177800 0.29464100 0.07070600 1.0
O O35 1 0.19564400 0.68265200 0.19534500 1.0
O O36 1 0.33770700 0.81260600 0.55855300 1.0
O O37 1 0.24503200 0.40221600 0.92929400 1.0
O O38 1 0.09177000 0.28179800 0.57242200 1.0
O O39 1 0.18999400 0.69239100 0.69610400 1.0
