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K4Li7Mn2O8

高熵材料 HEA

MP-ID: mp-760897 · 空间群: Pc (#7)

Materials Project API

基础信息

化学式
K4Li7Mn2O8
MP-ID
mp-760897
元素数
4
位点数
42
密度
2.7058
g/cm³
体积
543.56
ų
晶胞参数 a
8.9518
Å
晶胞参数 b
5.6561
Å
晶胞参数 c
10.8337
Å
α 角
82.28
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pc
点群
m
晶体系统
Monoclinic
布拉维格子
Monoclinic P
稳定性
否
堆积分数
0.5240

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）
2θd (Å)Ihkl
12.88 6.8752 3.7 (1,0,1)
16.51 5.3678 18.4 (0,0,2)
16.83 5.2672 41.3 (0,1,1)
18.68 4.7505 12.5 (1,1,0)
19.28 4.6036 5.0 (1,0,2)
19.55 4.5396 5.2 (1,1,1)
19.84 4.4759 38.8 (2,0,0)
21.30 4.1720 100.0 (1,1,-1)
23.55 3.7772 25.3 (1,1,2)
25.47 3.4975 5.9 (2,1,0)
25.92 3.4376 41.6 (2,0,2)
26.13 3.4107 22.3 (2,1,1)
26.83 3.3228 15.4 (1,0,3)
27.48 3.2463 5.7 (2,1,-1)
27.72 3.2186 22.4 (0,1,3)
31.11 2.8749 58.3 (3,0,1)
31.41 2.8477 27.3 (0,1,-3)
31.68 2.8241 10.5 (2,1,-2)
32.02 2.7950 2.5 (2,0,3)
33.01 2.7137 67.7 (1,1,-3)
33.39 2.6839 66.0 (0,0,4)
33.51 2.6744 62.8 (1,2,0)
34.04 2.6339 56.1 (3,1,0)
34.04 2.6336 85.3 (0,2,2)
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能量属性

形成能/原子
-1.81282
eV/atom
能量/原子
-5.42214
eV/atom
凸包距离
0.0821
eV/atom
未修正能量
-5.0016
eV/atom
体积/原子
12.94
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
18.0003
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.033120
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 · 0.381
元素家族
Metalloid-Nonmetal
溶质分数
0.619
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
1.2736
高熵判据（>1.0 视为高熵）
混合熵 ΔS
10.5891
J/mol·K
Ω 参数
1.1188
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.825%
δr < 6.6% 利于单相固溶
电负性差 Δχ
1.1907
越小混合越稳定
价电子浓度 VEC
2.714
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-3.605
kJ/mol 且负值为放热混合
熵归一化
0.9187
固溶体倾向
0
相趋势
IM

关联任务

关联的计算任务 ID（1 个）
aaaefwoj

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-760897
参考引用

The crystal structure and related material properties of K4Li7Mn2O8 were obtained from the Materials Project database (MP-ID: mp-760897, 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.}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# generated using pymatgen
data_K4Li7Mn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95177400
_cell_length_b   5.65611200
_cell_length_c   10.83366662
_cell_angle_alpha   82.28187939
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Li7Mn2O8
_chemical_formula_sum   'K8 Li14 Mn4 O16'
_cell_volume   543.56348717
_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
  K  K0  1  0.75948900  0.91203100  0.83843200  1.0
  K  K1  1  0.50713600  0.86723000  0.36943800  1.0
  K  K2  1  0.24961800  0.57620800  0.65623100  1.0
  K  K3  1  0.49286400  0.36723000  0.86943800  1.0
  K  K4  1  0.00236300  0.62046300  0.12208100  1.0
  K  K5  1  0.24051100  0.41203100  0.33843200  1.0
  K  K6  1  0.99763700  0.12046300  0.62208100  1.0
  K  K7  1  0.75038200  0.07620800  0.15623100  1.0
  Li  Li8  1  0.26264500  0.99846100  0.50191500  1.0
  Li  Li9  1  0.49779000  0.89916700  0.69627800  1.0
  Li  Li10  1  0.23517500  0.68416700  0.92747400  1.0
  Li  Li11  1  0.73999100  0.80241500  0.56672500  1.0
  Li  Li12  1  0.22980700  0.92812300  0.20384700  1.0
  Li  Li13  1  0.99963200  0.58683400  0.80664600  1.0
  Li  Li14  1  0.73735500  0.49846100  0.00191500  1.0
  Li  Li15  1  0.77019300  0.42812300  0.70384700  1.0
  Li  Li16  1  0.73739800  0.56929800  0.30236100  1.0
  Li  Li17  1  0.50221000  0.39916700  0.19627800  1.0
  Li  Li18  1  0.76482500  0.18416700  0.42747400  1.0
  Li  Li19  1  0.26260200  0.06929800  0.80236100  1.0
  Li  Li20  1  0.26000900  0.30241500  0.06672500  1.0
  Li  Li21  1  0.00036800  0.08683400  0.30664600  1.0
  Mn  Mn22  1  0.96719900  0.65936000  0.44788500  1.0
  Mn  Mn23  1  0.03280100  0.15936000  0.94788500  1.0
  Mn  Mn24  1  0.45698600  0.83378800  0.05234800  1.0
  Mn  Mn25  1  0.54301400  0.33378800  0.55234800  1.0
  O  O26  1  0.07011300  0.88579400  0.85853000  1.0
  O  O27  1  0.44018200  0.84693500  0.87663400  1.0
  O  O28  1  0.80418400  0.86922100  0.38114700  1.0
  O  O29  1  0.16566000  0.85721400  0.38794700  1.0
  O  O30  1  0.93801400  0.63306600  0.62834600  1.0
  O  O31  1  0.57128400  0.60420200  0.63994700  1.0
  O  O32  1  0.19581600  0.36922100  0.88114700  1.0
  O  O33  1  0.65536800  0.64783700  0.11780600  1.0
  O  O34  1  0.29992100  0.63064400  0.11522200  1.0
  O  O35  1  0.83434000  0.35721400  0.88794700  1.0
  O  O36  1  0.92988700  0.38579400  0.35853000  1.0
  O  O37  1  0.55981800  0.34693500  0.37663400  1.0
  O  O38  1  0.34463200  0.14783700  0.61780600  1.0
  O  O39  1  0.70007900  0.13064400  0.61522200  1.0
  O  O40  1  0.06198600  0.13306600  0.12834600  1.0
  O  O41  1  0.42871600  0.10420200  0.13994700  1.0
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