Li3Mn2(P2O7)2

高熵材料 HEA

MP-ID: mp-753725 · 空间群: Pc (#7)

Materials Project API

基础信息

化学式

Li3Mn2(P2O7)2

MP-ID

mp-753725

元素数

位点数

密度

2.9388

g/cm³

体积

1,081.69

Å³

晶胞参数 a

9.8470

晶胞参数 b

9.8923

晶胞参数 c

11.3877

α 角

90.04

β 角

102.80

γ 角

89.95

空间群

点群

晶体系统

Monoclinic

Bravais 格子

稳定性

堆积分数

X 射线衍射

衍射图谱

靶材 / 辐射源

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
11.98	7.3882	3.7	(0,1,-1)
11.98	7.3847	3.7	(0,1,1)
12.84	6.8925	7.5	(1,1,0)
12.85	6.8876	7.4	(1,-1,0)
14.00	6.3253	25.2	(1,1,-1)
14.01	6.3192	25.3	(1,-1,-1)
15.96	5.5523	100.0	(0,0,2)
18.32	4.8428	13.3	(0,1,-2)
18.33	4.8408	13.2	(0,1,2)
18.48	4.8011	3.6	(2,0,0)
18.86	4.7058	7.5	(1,1,-2)
18.87	4.7024	7.4	(1,-1,-2)
19.64	4.5190	13.9	(0,2,-1)
19.65	4.5174	13.9	(0,2,1)
20.52	4.3291	12.3	(2,1,-1)
20.53	4.3259	12.2	(2,-1,-1)
20.56	4.3205	4.6	(2,1,0)
20.57	4.3181	4.6	(2,-1,0)
21.62	4.1101	16.8	(2,0,-2)
21.73	4.0892	1.3	(2,0,1)
22.10	4.0222	1.4	(1,-1,2)
22.10	4.0221	1.3	(1,1,2)
22.49	3.9536	4.4	(1,2,1)
22.49	3.9528	4.4	(1,-2,1)

获取直接链接

能量属性

形成能/原子

-2.58970

eV/atom

能量/原子

-7.58901

eV/atom

凸包距离

0.0309

eV/atom

未修正能量

-7.0258

eV/atom

体积/原子

11.76

Å³

c/a 比

1.1565

电子属性

金属性

金属

带隙

直接带隙

CBM

N/A

磁性属性

磁性

Yes

总磁矩

36.0000

μB

磁有序

磁性位点数

磁化强度/体积

0.033280

μB/Å³

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 · 0.609

元素家族

Metalloid-Nonmetal

溶质分数

0.391

间隙分数

0.174

综合指标雷达（归一化）

元素类别占比

混合熵 ΔS/R

1.0844

高熵判据（>1.0 视为高熵）

混合熵 ΔS

9.0161

J/mol·K

Ω 参数

0.1927

Ω > 1.1 利于固溶体形成

原子尺寸错配 δr

40.464%

δr < 6.6% 利于单相固溶

电负性差 Δχ

0.9370

越小混合越稳定

VEC

4.043

价电子浓度，影响相稳定性

混合焓 ΔH_mix

-13.094

kJ/mol 且负值为放热混合

熵归一化

0.7823

固溶体倾向

相趋势

关联任务

关联的计算任务 ID（1 个）

aaacpacs

引用参考

Materials Project 官方页面

https://materialsproject.org/materials/mp-753725

参考引用

The crystal structure and related material properties of Li3Mn2(P2O7)2 were obtained from the Materials Project database (MP-ID: mp-753725, 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_Li3Mn2(P2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84700147
_cell_length_b   9.89224507
_cell_length_c   11.38770939
_cell_angle_alpha   90.03761726
_cell_angle_beta   102.80155981
_cell_angle_gamma   89.95132331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2(P2O7)2
_chemical_formula_sum   'Li12 Mn8 P16 O56'
_cell_volume   1081.69168088
_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  0.11739518  0.71120970  0.45179866  1.0
  Li  Li1  1  0.08639816  0.10295798  0.02790214  1.0
  Li  Li2  1  0.15217534  0.40793391  0.04321866  1.0
  Li  Li3  1  0.41250782  0.61209197  0.97217916  1.0
  Li  Li4  1  0.33829683  0.92773691  0.46289212  1.0
  Li  Li5  1  0.38713142  0.22385222  0.55233321  1.0
  Li  Li6  1  0.61769148  0.78842186  0.45232096  1.0
  Li  Li7  1  0.58581371  0.39651705  0.02837962  1.0
  Li  Li8  1  0.65296161  0.09173196  0.04273699  1.0
  Li  Li9  1  0.91204307  0.88854364  0.97250978  1.0
  Li  Li10  1  0.83929629  0.57156898  0.46373982  1.0
  Li  Li11  1  0.88704988  0.27629874  0.55294765  1.0
  Mn  Mn12  1  0.20760703  0.91995322  0.68189924  1.0
  Mn  Mn13  1  0.25734995  0.21256281  0.82443877  1.0
  Mn  Mn14  1  0.23969579  0.71817808  0.17004211  1.0
  Mn  Mn15  1  0.29554826  0.42781435  0.33335454  1.0
  Mn  Mn16  1  0.70767422  0.57945393  0.68210898  1.0
  Mn  Mn17  1  0.75727040  0.28711848  0.82469626  1.0
  Mn  Mn18  1  0.73947523  0.78239425  0.17040898  1.0
  Mn  Mn19  1  0.79565038  0.07253535  0.33378128  1.0
  P  P20  1  0.02322899  0.44804662  0.75448110  1.0
  P  P21  1  0.11679001  0.70549389  0.88717744  1.0
  P  P22  1  0.05779692  0.93007246  0.24417856  1.0
  P  P23  1  0.12358017  0.15030438  0.42344220  1.0
  P  P24  1  0.38114787  0.64920111  0.57490753  1.0
  P  P25  1  0.43990460  0.43037668  0.75900594  1.0
  P  P26  1  0.52328708  0.05180812  0.75450893  1.0
  P  P27  1  0.38020688  0.20890453  0.10935957  1.0
  P  P28  1  0.61709552  0.79457175  0.88730247  1.0
  P  P29  1  0.47335157  0.95103161  0.24078963  1.0
  P  P30  1  0.55788560  0.57021587  0.24413563  1.0
  P  P31  1  0.62353443  0.34980964  0.42334994  1.0
  P  P32  1  0.88100846  0.85041709  0.57494588  1.0
  P  P33  1  0.93986059  0.06951203  0.75902995  1.0
  P  P34  1  0.87996051  0.29100150  0.10923361  1.0
  P  P35  1  0.97295525  0.54908153  0.24054747  1.0
  O  O36  1  0.01832216  0.41294722  0.62607415  1.0
  O  O37  1  0.03462886  0.84035530  0.56553471  1.0
  O  O38  1  0.08637423  0.08589364  0.73202075  1.0
  O  O39  1  0.11257094  0.35419993  0.85149626  1.0
  O  O40  1  0.09007696  0.59489829  0.77723049  1.0
  O  O41  1  0.18392776  0.82206988  0.83392200  1.0
  O  O42  1  0.22066670  0.63516243  0.99498208  1.0
  O  O43  1  0.01969883  0.27367568  0.07730897  1.0
  O  O44  1  0.11574799  0.07583350  0.29533134  1.0
  O  O45  1  0.06288475  0.93206609  0.11254010  1.0
  O  O46  1  0.12559360  0.53392154  0.21804476  1.0
  O  O47  1  0.19046556  0.28658413  0.41139841  1.0
  O  O48  1  0.16097224  0.82290972  0.31203879  1.0
  O  O49  1  0.22017111  0.06388959  0.51918550  1.0
  O  O50  1  0.28514510  0.57545621  0.47201784  1.0
  O  O51  1  0.34232410  0.31504957  0.69967951  1.0
  O  O52  1  0.32014750  0.79088961  0.58681821  1.0
  O  O53  1  0.37168015  0.04295125  0.78276902  1.0
  O  O54  1  0.37845324  0.57144322  0.69866044  1.0
  O  O55  1  0.43710058  0.44124869  0.89062316  1.0
  O  O56  1  0.48111403  0.76792909  0.92012973  1.0
  O  O57  1  0.26979940  0.15374533  0.00014659  1.0
  O  O58  1  0.32087926  0.33221103  0.16194482  1.0
  O  O59  1  0.39887465  0.09642910  0.21650451  1.0
  O  O60  1  0.41054060  0.58609428  0.26980480  1.0
  O  O61  1  0.39352873  0.85102198  0.14897589  1.0
  O  O62  1  0.51852013  0.08696428  0.62619637  1.0
  O  O63  1  0.47229275  0.34108691  0.43906122  1.0
  O  O64  1  0.53479652  0.65854389  0.56553101  1.0
  O  O65  1  0.47481655  0.91672846  0.37027995  1.0
  O  O66  1  0.61234258  0.14565185  0.85172562  1.0
  O  O67  1  0.58624710  0.41370579  0.73162630  1.0
  O  O68  1  0.59061444  0.90507051  0.77743877  1.0
  O  O69  1  0.68407909  0.67781464  0.83394441  1.0
  O  O70  1  0.72081126  0.86479910  0.99531778  1.0
  O  O71  1  0.52007108  0.22591248  0.07767777  1.0
  O  O72  1  0.56249174  0.56754498  0.11242925  1.0
  O  O73  1  0.61582252  0.42438266  0.29544538  1.0
  O  O74  1  0.62620324  0.96640628  0.21877606  1.0
  O  O75  1  0.68948369  0.21290542  0.41104943  1.0
  O  O76  1  0.66150300  0.67720858  0.31168348  1.0
  O  O77  1  0.72081357  0.43553804  0.51919877  1.0
  O  O78  1  0.78531633  0.92439545  0.47203588  1.0
  O  O79  1  0.84237459  0.18487838  0.69953801  1.0
  O  O80  1  0.81935705  0.70911680  0.58683964  1.0
  O  O81  1  0.87173180  0.45671295  0.78300350  1.0
  O  O82  1  0.93662638  0.05903026  0.89059992  1.0
  O  O83  1  0.87858832  0.92844774  0.69870615  1.0
  O  O84  1  0.98089975  0.73255157  0.92005067  1.0
  O  O85  1  0.76940599  0.34640444  0.00023034  1.0
  O  O86  1  0.82084394  0.16781198  0.16183744  1.0
  O  O87  1  0.89875738  0.40365632  0.21635646  1.0
  O  O88  1  0.89262467  0.64920879  0.14906906  1.0
  O  O89  1  0.91016603  0.91491536  0.26946719  1.0
  O  O90  1  0.97217813  0.15970576  0.43890600  1.0
  O  O91  1  0.97475285  0.58319777  0.37017158  1.0

获取直接链接