LiMn4(P2O7)3
高熵材料 HEAMP-ID: mp-776632 · 空间群: P2_1/c (#14)
基础信息
化学式
LiMn4(P2O7)3
MP-ID
mp-776632
元素数
4
位点数
128
密度
3.0406
g/cm³
体积
1,635.13
ų
晶胞参数 a
7.6694
Å
晶胞参数 b
9.6108
Å
晶胞参数 c
22.1840
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.59
°
空间群
P2_1/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mP
稳定性
No
堆积分数
-
能量属性
形成能/原子
-2.48289
eV/atom
能量/原子
-7.95029
eV/atom
凸包距离
0.0453
eV/atom
未修正能量
-7.2910
eV/atom
体积/原子
12.77
ų
c/a 比
2.8925
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
68.0000
μB
磁有序
FM
磁性位点数
16
磁化强度/体积
0.041590
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 · 0.656
元素家族
Metalloid-Nonmetal
溶质分数
0.344
间隙分数
0.188
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9585
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.9692
J/mol·K
Ω 参数
0.3607
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
36.563%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7930
越小混合越稳定
VEC
4.469
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-6.618
kJ/mol 且负值为放热混合
熵归一化
0.6914
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-776632
参考引用
The crystal structure and related material properties of LiMn4(P2O7)3 were obtained from the Materials Project database (MP-ID: mp-776632, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_LiMn4(P2O7)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66944350
_cell_length_b 9.61078627
_cell_length_c 22.18402912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.59451846
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn4(P2O7)3
_chemical_formula_sum 'Li4 Mn16 P24 O84'
_cell_volume 1635.13013432
_cell_formula_units_Z 4
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 0.97006218 0.77608369 0.61138863 1.0
Li Li1 1 0.52993582 0.72391431 0.11138763 1.0
Li Li2 1 0.47006218 0.27608369 0.88861137 1.0
Li Li3 1 0.02993582 0.22391431 0.38861237 1.0
Mn Mn4 1 0.94078574 0.77573089 0.25560175 1.0
Mn Mn5 1 0.55921426 0.72426911 0.75560175 1.0
Mn Mn6 1 0.44078574 0.27573089 0.24439825 1.0
Mn Mn7 1 0.05921426 0.22426911 0.74439825 1.0
Mn Mn8 1 0.96016214 0.70980100 0.76012206 1.0
Mn Mn9 1 0.96713609 0.26974846 0.51235589 1.0
Mn Mn10 1 0.53286391 0.23025154 0.01235589 1.0
Mn Mn11 1 0.53983786 0.79019900 0.26012206 1.0
Mn Mn12 1 0.46016214 0.20980100 0.73987794 1.0
Mn Mn13 1 0.46713609 0.76974846 0.98764411 1.0
Mn Mn14 1 0.03286391 0.73025154 0.48764411 1.0
Mn Mn15 1 0.03983786 0.29019900 0.23987794 1.0
Mn Mn16 1 0.94123836 0.24447710 0.99465214 1.0
Mn Mn17 1 0.55876164 0.25552290 0.49465214 1.0
Mn Mn18 1 0.44123836 0.74447710 0.50534786 1.0
Mn Mn19 1 0.05876164 0.75552290 0.00534786 1.0
P P20 1 0.76219348 0.99712679 0.68496115 1.0
P P21 1 0.77101247 0.83424732 0.88472860 1.0
P P22 1 0.75712027 0.15883151 0.85454190 1.0
P P23 1 0.75657231 0.44556028 0.69965431 1.0
P P24 1 0.73836609 0.96717210 0.54648803 1.0
P P25 1 0.73219871 0.53149656 0.56298658 1.0
P P26 1 0.76780129 0.96850344 0.06298658 1.0
P P27 1 0.76163391 0.53282790 0.04648803 1.0
P P28 1 0.74342769 0.05443972 0.19965431 1.0
P P29 1 0.74287973 0.34116849 0.35454190 1.0
P P30 1 0.72898753 0.66575268 0.38472860 1.0
P P31 1 0.73780652 0.50287321 0.18496115 1.0
P P32 1 0.26219348 0.49712679 0.81503885 1.0
P P33 1 0.27101247 0.33424732 0.61527140 1.0
P P34 1 0.25712027 0.65883151 0.64545810 1.0
P P35 1 0.25657231 0.94556028 0.80034569 1.0
P P36 1 0.23836609 0.46717210 0.95351197 1.0
P P37 1 0.23219871 0.03149656 0.93701342 1.0
P P38 1 0.26780129 0.46850344 0.43701342 1.0
P P39 1 0.26163391 0.03282790 0.45351197 1.0
P P40 1 0.24342769 0.55443972 0.30034569 1.0
P P41 1 0.24287973 0.84116849 0.14545810 1.0
P P42 1 0.22898753 0.16575268 0.11527140 1.0
P P43 1 0.23780652 0.00287321 0.31503885 1.0
O O44 1 0.94232624 0.59789982 0.04390238 1.0
O O45 1 0.93419731 0.37856491 0.70804374 1.0
O O46 1 0.92030214 0.79988601 0.92637035 1.0
O O47 1 0.89433426 0.61964218 0.55713300 1.0
O O48 1 0.91745514 0.20783085 0.82166380 1.0
O O49 1 0.92571237 0.07454210 0.70447807 1.0
O O50 1 0.93972026 0.89226279 0.05341099 1.0
O O51 1 0.91805345 0.32161842 0.31814523 1.0
O O52 1 0.91114188 0.68939647 0.40927419 1.0
O O53 1 0.90776134 0.42476062 0.18458327 1.0
O O54 1 0.90044118 0.13256457 0.22029837 1.0
O O55 1 0.88070199 0.89559092 0.51171585 1.0
O O56 1 0.81105851 0.95086275 0.61548989 1.0
O O57 1 0.78434160 0.99540949 0.86540007 1.0
O O58 1 0.78324521 0.75007078 0.82420157 1.0
O O59 1 0.77374901 0.02375655 0.13057833 1.0
O O60 1 0.77655727 0.26546435 0.41452891 1.0
O O61 1 0.75107901 0.85312856 0.71636478 1.0
O O62 1 0.75713362 0.58927464 0.73266833 1.0
O O63 1 0.76844169 0.37345672 0.03319476 1.0
O O64 1 0.75633152 0.10094532 0.02316286 1.0
O O65 1 0.74366848 0.39905468 0.52316286 1.0
O O66 1 0.73155831 0.12654328 0.53319476 1.0
O O67 1 0.74286638 0.91072536 0.23266833 1.0
O O68 1 0.74892099 0.64687144 0.21636478 1.0
O O69 1 0.72344273 0.23453565 0.91452891 1.0
O O70 1 0.72625099 0.47624345 0.63057833 1.0
O O71 1 0.71675479 0.74992922 0.32420157 1.0
O O72 1 0.71565840 0.50459051 0.36540007 1.0
O O73 1 0.68894149 0.54913725 0.11548989 1.0
O O74 1 0.61929801 0.60440908 0.01171585 1.0
O O75 1 0.59955882 0.36743543 0.72029837 1.0
O O76 1 0.59223866 0.07523938 0.68458327 1.0
O O77 1 0.58885812 0.81060353 0.90927419 1.0
O O78 1 0.58194655 0.17838158 0.81814523 1.0
O O79 1 0.56027974 0.60773721 0.55341099 1.0
O O80 1 0.57428763 0.42545790 0.20447807 1.0
O O81 1 0.58254486 0.29216915 0.32166380 1.0
O O82 1 0.60566574 0.88035782 0.05713300 1.0
O O83 1 0.57969786 0.70011399 0.42637035 1.0
O O84 1 0.56580269 0.12143509 0.20804374 1.0
O O85 1 0.55767376 0.90210018 0.54390238 1.0
O O86 1 0.44232624 0.09789982 0.45609762 1.0
O O87 1 0.43419731 0.87856491 0.79195626 1.0
O O88 1 0.42030214 0.29988601 0.57362965 1.0
O O89 1 0.39433426 0.11964218 0.94286700 1.0
O O90 1 0.41745514 0.70783085 0.67833620 1.0
O O91 1 0.42571237 0.57454210 0.79552193 1.0
O O92 1 0.43972026 0.39226279 0.44658901 1.0
O O93 1 0.41805345 0.82161842 0.18185477 1.0
O O94 1 0.41114188 0.18939647 0.09072581 1.0
O O95 1 0.40776134 0.92476062 0.31541673 1.0
O O96 1 0.40044118 0.63256457 0.27970163 1.0
O O97 1 0.38070199 0.39559092 0.98828415 1.0
O O98 1 0.31105851 0.45086275 0.88451011 1.0
O O99 1 0.28434160 0.49540949 0.63459993 1.0
O O100 1 0.28324521 0.25007078 0.67579843 1.0
O O101 1 0.27374901 0.52375655 0.36942167 1.0
O O102 1 0.27655727 0.76546435 0.08547109 1.0
O O103 1 0.25107901 0.35312856 0.78363522 1.0
O O104 1 0.25713362 0.08927464 0.76733167 1.0
O O105 1 0.26844169 0.87345672 0.46680524 1.0
O O106 1 0.25633152 0.60094532 0.47683714 1.0
O O107 1 0.24366848 0.89905468 0.97683714 1.0
O O108 1 0.23155831 0.62654328 0.96680524 1.0
O O109 1 0.24286638 0.41072536 0.26733167 1.0
O O110 1 0.24892099 0.14687144 0.28363522 1.0
O O111 1 0.22344273 0.73453565 0.58547109 1.0
O O112 1 0.22625099 0.97624345 0.86942167 1.0
O O113 1 0.21675479 0.24992922 0.17579843 1.0
O O114 1 0.21565840 0.00459051 0.13459993 1.0
O O115 1 0.18894149 0.04913725 0.38451011 1.0
O O116 1 0.11929801 0.10440908 0.48828415 1.0
O O117 1 0.09955882 0.86743543 0.77970163 1.0
O O118 1 0.09223866 0.57523938 0.81541673 1.0
O O119 1 0.08885812 0.31060353 0.59072581 1.0
O O120 1 0.08194655 0.67838158 0.68185477 1.0
O O121 1 0.06027974 0.10773721 0.94658901 1.0
O O122 1 0.07428763 0.92545790 0.29552193 1.0
O O123 1 0.08254486 0.79216915 0.17833620 1.0
O O124 1 0.10566574 0.38035782 0.44286700 1.0
O O125 1 0.07969786 0.20011399 0.07362965 1.0
O O126 1 0.06580269 0.62143509 0.29195626 1.0
O O127 1 0.05767376 0.40210018 0.95609762 1.0
