LiFePO4
高熵材料 HEAMP-ID: mp-758000 · 空间群: P6_5 (#170)
基础信息
化学式
LiFePO4
MP-ID
mp-758000
元素数
4
位点数
168
密度
3.0903
g/cm³
体积
2,034.45
ų
晶胞参数 a
10.1249
Å
晶胞参数 b
10.1249
Å
晶胞参数 c
22.9159
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_5
点群
6
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）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.38 | 5.7596 | 27.3 | (1,0,-1,3) |
| 17.94 | 4.9433 | 1.1 | (2,-1,-1,1) |
| 19.17 | 4.6306 | 2.4 | (2,-1,-1,2) |
| 20.26 | 4.3842 | 100.0 | (2,0,-2,0) |
| 20.63 | 4.3061 | 7.7 | (2,0,-2,1) |
| 21.70 | 4.0947 | 5.5 | (2,0,-2,2) |
| 21.88 | 4.0618 | 5.4 | (1,0,-1,5) |
| 23.29 | 3.8193 | 66.0 | (0,0,0,6) |
| 23.40 | 3.8024 | 15.7 | (2,0,-2,3) |
| 25.44 | 3.5016 | 1.3 | (1,0,-1,6) |
| 25.59 | 3.4817 | 1.2 | (2,0,-2,4) |
| 27.19 | 3.2800 | 6.0 | (3,-1,-2,1) |
| 27.19 | 3.2800 | 3.0 | (3,-2,-1,1) |
| 28.03 | 3.1836 | 2.1 | (3,-1,-2,2) |
| 28.17 | 3.1681 | 6.9 | (2,0,-2,5) |
| 29.12 | 3.0669 | 11.1 | (1,0,-1,7) |
| 29.29 | 3.0489 | 5.2 | (2,-1,-1,6) |
| 29.38 | 3.0403 | 11.7 | (3,-1,-2,3) |
| 30.59 | 2.9228 | 2.0 | (3,0,-3,0) |
| 30.84 | 2.8993 | 6.3 | (3,0,-3,1) |
| 31.05 | 2.8798 | 34.8 | (2,0,-2,6) |
| 31.18 | 2.8687 | 1.2 | (3,-1,-2,4) |
| 32.57 | 2.7490 | 1.6 | (2,-1,-1,7) |
| 32.89 | 2.7229 | 3.9 | (1,0,-1,8) |
能量属性
形成能/原子
-2.30535
eV/atom
能量/原子
-7.38910
eV/atom
凸包距离
0.1746
eV/atom
未修正能量
-6.6742
eV/atom
体积/原子
12.11
ų
c/a 比
2.2633
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
95.9987
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.047190
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 · 0.571
元素家族
Metalloid-Nonmetal
溶质分数
0.429
间隙分数
0.143
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
1.1537
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.5922
J/mol·K
Ω 参数
0.3550
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.276%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9383
越小混合越稳定
价电子浓度 VEC
4.286
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-10.812
kJ/mol 且负值为放热混合
熵归一化
0.8322
固溶体倾向
0
相趋势
IM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-758000
参考引用
The crystal structure and related material properties of LiFePO4 were obtained from the Materials Project database (MP-ID: mp-758000, 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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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_LiFePO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.12487975
_cell_length_b 10.12487975
_cell_length_c 22.91587400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999836
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFePO4
_chemical_formula_sum 'Li24 Fe24 P24 O96'
_cell_volume 2034.44902331
_cell_formula_units_Z 24
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 0.00207200 0.94332300 0.41892000 1.0
Li Li1 1 0.06359200 0.56312900 0.91644200 1.0
Li Li2 1 0.06123700 0.51598100 0.25610600 1.0
Li Li3 1 0.01886400 0.47788200 0.58699800 1.0
Li Li4 1 0.45901900 0.98113600 0.92033100 1.0
Li Li5 1 0.45474400 0.93876300 0.58944000 1.0
Li Li6 1 0.05667700 0.05874900 0.08558700 1.0
Li Li7 1 0.49953700 0.93640800 0.24977500 1.0
Li Li8 1 0.05874900 0.00207200 0.25225400 1.0
Li Li9 1 0.43687100 0.50046300 0.58310800 1.0
Li Li10 1 0.48401900 0.54525600 0.92277300 1.0
Li Li11 1 0.52211800 0.54098100 0.25366400 1.0
Li Li12 1 0.47788200 0.45901900 0.75366400 1.0
Li Li13 1 0.51598100 0.45474400 0.42277300 1.0
Li Li14 1 0.56312900 0.49953700 0.08310800 1.0
Li Li15 1 0.94125100 0.99792800 0.75225400 1.0
Li Li16 1 0.50046300 0.06359200 0.74977500 1.0
Li Li17 1 0.94332300 0.94125100 0.58558700 1.0
Li Li18 1 0.54525600 0.06123700 0.08944000 1.0
Li Li19 1 0.54098100 0.01886400 0.42033100 1.0
Li Li20 1 0.98113600 0.52211800 0.08699800 1.0
Li Li21 1 0.93876300 0.48401900 0.75610600 1.0
Li Li22 1 0.93640800 0.43687100 0.41644200 1.0
Li Li23 1 0.99792800 0.05667700 0.91892000 1.0
Fe Fe24 1 0.14385600 0.83269500 0.67904600 1.0
Fe Fe25 1 0.18714700 0.88343400 0.00964000 1.0
Fe Fe26 1 0.17377500 0.78701300 0.37677000 1.0
Fe Fe27 1 0.11656600 0.30371300 0.67630700 1.0
Fe Fe28 1 0.33117600 0.67615100 0.81836100 1.0
Fe Fe29 1 0.32384900 0.65502400 0.48502700 1.0
Fe Fe30 1 0.34497600 0.66882400 0.15169400 1.0
Fe Fe31 1 0.16730500 0.31116100 0.34571200 1.0
Fe Fe32 1 0.21298700 0.38676200 0.04343700 1.0
Fe Fe33 1 0.61323800 0.82622500 0.71010400 1.0
Fe Fe34 1 0.30371300 0.18714700 0.84297400 1.0
Fe Fe35 1 0.31116100 0.14385600 0.51237900 1.0
Fe Fe36 1 0.68883900 0.85614400 0.01237900 1.0
Fe Fe37 1 0.69628700 0.81285300 0.34297400 1.0
Fe Fe38 1 0.38676200 0.17377500 0.21010400 1.0
Fe Fe39 1 0.78701300 0.61323800 0.54343700 1.0
Fe Fe40 1 0.83269500 0.68883900 0.84571200 1.0
Fe Fe41 1 0.65502400 0.33117600 0.65169400 1.0
Fe Fe42 1 0.67615100 0.34497600 0.98502700 1.0
Fe Fe43 1 0.66882400 0.32384900 0.31836100 1.0
Fe Fe44 1 0.88343400 0.69628700 0.17630700 1.0
Fe Fe45 1 0.82622500 0.21298700 0.87677000 1.0
Fe Fe46 1 0.81285300 0.11656600 0.50964000 1.0
Fe Fe47 1 0.85614400 0.16730500 0.17904600 1.0
P P48 1 0.17234600 0.85489500 0.81343300 1.0
P P49 1 0.12907500 0.77760400 0.50891500 1.0
P P50 1 0.21750600 0.88052000 0.14682700 1.0
P P51 1 0.11948000 0.33698600 0.81349400 1.0
P P52 1 0.32743600 0.68860600 0.00904500 1.0
P P53 1 0.14510500 0.31745100 0.48010000 1.0
P P54 1 0.31139400 0.63883100 0.67571100 1.0
P P55 1 0.36116900 0.67256400 0.34237800 1.0
P P56 1 0.22239600 0.35147000 0.17558200 1.0
P P57 1 0.64853000 0.87092500 0.84224800 1.0
P P58 1 0.33698600 0.21750600 0.98016100 1.0
P P59 1 0.31745100 0.17234600 0.64676700 1.0
P P60 1 0.68254900 0.82765400 0.14676700 1.0
P P61 1 0.66301400 0.78249400 0.48016100 1.0
P P62 1 0.35147000 0.12907500 0.34224800 1.0
P P63 1 0.77760400 0.64853000 0.67558200 1.0
P P64 1 0.63883100 0.32743600 0.84237800 1.0
P P65 1 0.68860600 0.36116900 0.17571100 1.0
P P66 1 0.85489500 0.68254900 0.98010000 1.0
P P67 1 0.67256400 0.31139400 0.50904500 1.0
P P68 1 0.88052000 0.66301400 0.31349400 1.0
P P69 1 0.78249400 0.11948000 0.64682700 1.0
P P70 1 0.87092500 0.22239600 0.00891500 1.0
P P71 1 0.82765400 0.14510500 0.31343300 1.0
O O72 1 0.01743800 0.70717500 0.79902900 1.0
O O73 1 0.13282300 0.96965700 0.84312400 1.0
O O74 1 0.01215400 0.68087500 0.55715300 1.0
O O75 1 0.12872800 0.92882100 0.49631100 1.0
O O76 1 0.17686400 0.98336200 0.18517200 1.0
O O77 1 0.07046500 0.72627200 0.13321600 1.0
O O78 1 0.07993700 0.67591100 0.45235500 1.0
O O79 1 0.26119400 0.92058300 0.75538700 1.0
O O80 1 0.28683800 0.96387700 0.08822000 1.0
O O81 1 0.15807200 0.63853800 0.67767600 1.0
O O82 1 0.21111100 0.71316700 0.97318800 1.0
O O83 1 0.27454900 0.82260500 0.85506100 1.0
O O84 1 0.21200400 0.65573900 0.31627900 1.0
O O85 1 0.29048300 0.81267100 0.52773200 1.0
O O86 1 0.03612300 0.32296000 0.75488700 1.0
O O87 1 0.33855500 0.85709300 0.17988300 1.0
O O88 1 0.14290700 0.48146300 0.84655000 1.0
O O89 1 0.01663800 0.19350200 0.85183900 1.0
O O90 1 0.07941700 0.34061100 0.42205300 1.0
O O91 1 0.03034300 0.16316600 0.50979100 1.0
O O92 1 0.25519900 0.63031700 0.07095200 1.0
O O93 1 0.07117900 0.19990700 0.16297700 1.0
O O94 1 0.17739500 0.45194400 0.52172800 1.0
O O95 1 0.18732900 0.47781200 0.19439900 1.0
O O96 1 0.37511700 0.74480100 0.40428500 1.0
O O97 1 0.28683300 0.49794400 0.63985500 1.0
O O98 1 0.36968300 0.62488300 0.73761800 1.0
O O99 1 0.34426100 0.55626500 0.98294600 1.0
O O100 1 0.44373500 0.78799600 0.64961300 1.0
O O101 1 0.48046600 0.84192800 0.01101000 1.0
O O102 1 0.36146200 0.51953400 0.34434300 1.0
O O103 1 0.16316600 0.13282300 0.67645800 1.0
O O104 1 0.19350200 0.17686400 0.01850600 1.0
O O105 1 0.27372800 0.34419300 0.79988300 1.0
O O106 1 0.32408900 0.40402600 0.11902100 1.0
O O107 1 0.50205600 0.78888900 0.30652100 1.0
O O108 1 0.19990700 0.12872800 0.32964400 1.0
O O109 1 0.29282500 0.31026200 0.46569600 1.0
O O110 1 0.31912500 0.33127900 0.22382000 1.0
O O111 1 0.52218800 0.70951700 0.86106500 1.0
O O112 1 0.59597400 0.92006300 0.78568800 1.0
O O113 1 0.54805600 0.72545100 0.18839400 1.0
O O114 1 0.32296000 0.28683800 0.92155400 1.0
O O115 1 0.66872100 0.98784600 0.89048600 1.0
O O116 1 0.51853700 0.66144500 0.51321600 1.0
O O117 1 0.34061100 0.26119400 0.58872000 1.0
O O118 1 0.65580700 0.92953500 0.46654900 1.0
O O119 1 0.68973800 0.98256200 0.13236200 1.0
O O120 1 0.31026200 0.01743800 0.63236200 1.0
O O121 1 0.34419300 0.07046500 0.96654900 1.0
O O122 1 0.65938900 0.73880600 0.08872000 1.0
O O123 1 0.48146300 0.33855500 0.01321600 1.0
O O124 1 0.33127900 0.01215400 0.39048600 1.0
O O125 1 0.67704000 0.71316200 0.42155400 1.0
O O126 1 0.45194400 0.27454900 0.68839400 1.0
O O127 1 0.40402600 0.07993700 0.28568800 1.0
O O128 1 0.47781200 0.29048300 0.36106500 1.0
O O129 1 0.68087500 0.66872100 0.72382000 1.0
O O130 1 0.70717500 0.68973800 0.96569600 1.0
O O131 1 0.80009300 0.87127200 0.82964400 1.0
O O132 1 0.49794400 0.21111100 0.80652100 1.0
O O133 1 0.67591100 0.59597400 0.61902100 1.0
O O134 1 0.72627200 0.65580700 0.29988300 1.0
O O135 1 0.80649800 0.82313600 0.51850600 1.0
O O136 1 0.83683400 0.86717700 0.17645800 1.0
O O137 1 0.63853800 0.48046600 0.84434300 1.0
O O138 1 0.51953400 0.15807200 0.51101000 1.0
O O139 1 0.55626500 0.21200400 0.14961300 1.0
O O140 1 0.65573900 0.44373500 0.48294600 1.0
O O141 1 0.63031700 0.37511700 0.23761800 1.0
O O142 1 0.71316700 0.50205600 0.13985500 1.0
O O143 1 0.62488300 0.25519900 0.90428500 1.0
O O144 1 0.81267100 0.52218800 0.69439900 1.0
O O145 1 0.82260500 0.54805600 0.02172800 1.0
O O146 1 0.92882100 0.80009300 0.66297700 1.0
O O147 1 0.74480100 0.36968300 0.57095200 1.0
O O148 1 0.96965700 0.83683400 0.00979100 1.0
O O149 1 0.92058300 0.65938900 0.92205300 1.0
O O150 1 0.98336200 0.80649800 0.35183900 1.0
O O151 1 0.85709300 0.51853700 0.34655000 1.0
O O152 1 0.66144500 0.14290700 0.67988300 1.0
O O153 1 0.96387700 0.67704000 0.25488700 1.0
O O154 1 0.70951700 0.18732900 0.02773200 1.0
O O155 1 0.78799600 0.34426100 0.81627900 1.0
O O156 1 0.72545100 0.17739500 0.35506100 1.0
O O157 1 0.78888900 0.28683300 0.47318800 1.0
O O158 1 0.84192800 0.36146200 0.17767600 1.0
O O159 1 0.71316200 0.03612300 0.58822000 1.0
O O160 1 0.73880600 0.07941700 0.25538700 1.0
O O161 1 0.92006300 0.32408900 0.95235500 1.0
O O162 1 0.92953500 0.27372800 0.63321600 1.0
O O163 1 0.82313600 0.01663800 0.68517200 1.0
O O164 1 0.87127200 0.07117900 0.99631100 1.0
O O165 1 0.98784600 0.31912500 0.05715300 1.0
O O166 1 0.86717700 0.03034300 0.34312400 1.0
O O167 1 0.98256200 0.29282500 0.29902900 1.0
