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
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 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
No
CBM
N/A
eV
磁性属性
磁性
Yes
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
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
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
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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
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
