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Li2Mn3(BO3)3

高熵材料 HEA

MP-ID: mp-850998 · 空间群: P-1 (#2)

基础信息

化学式
Li2Mn3(BO3)3
MP-ID
mp-850998
元素数
4
位点数
34
密度
3.1511
g/cm³
体积
374.28
ų
晶胞参数 a
5.2995
Å
晶胞参数 b
5.8421
Å
晶胞参数 c
13.3220
Å
α 角
96.97
°
β 角
91.04
°
γ 角
113.56
°
空间群
P-1
点群
-1
晶体系统
Triclinic
布拉维格子
Triclinic 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
17.13 5.1773 1.8 (0,1,-1)
19.98 4.4437 20.5 (1,0,1)
20.20 4.3961 100.0 (0,0,3)
20.66 4.2986 27.9 (1,-1,-1)
21.96 4.0482 55.1 (1,0,-2)
22.88 3.8865 82.2 (1,-1,2)
22.95 3.8752 13.5 (0,1,2)
29.59 3.0193 17.0 (1,1,0)
31.22 2.8650 15.4 (1,-2,0)
33.89 2.6450 29.4 (2,-1,0)
33.99 2.6375 38.2 (1,0,4)
34.21 2.6214 26.5 (1,-1,-4)
34.65 2.5887 92.1 (0,2,-2)
35.46 2.5314 4.6 (0,2,1)
35.50 2.5288 2.6 (1,-2,3)
37.25 2.4142 11.8 (2,0,-1)
37.62 2.3912 27.8 (1,0,-5)
38.22 2.3548 2.7 (1,1,3)
38.38 2.3455 3.4 (1,-1,5)
39.15 2.3008 2.3 (2,-2,1)
39.35 2.2895 5.5 (1,-2,-3)
39.59 2.2764 27.2 (2,-1,-3)
39.95 2.2566 2.1 (2,-1,3)
40.27 2.2396 22.8 (0,1,5)
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能量属性

形成能/原子
-2.44457
eV/atom
能量/原子
-8.08420
eV/atom
凸包距离
0.0629
eV/atom
未修正能量
-7.4261
eV/atom
体积/原子
11.01
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
28.0050
μB
磁有序
FM
磁性位点数
6
磁化强度/体积
0.074820
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 · 0.529
元素家族
Metalloid-Nonmetal
溶质分数
0.471
间隙分数
0.176

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
1.2007
高熵判据(>1.0 视为高熵)
混合熵 ΔS
9.9825
J/mol·K
Ω 参数
0.6749
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
38.830%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.9650
越小混合越稳定
价电子浓度 VEC
4.000
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-11.314
kJ/mol 且负值为放热混合
熵归一化
0.8661
固溶体倾向
0
相趋势
IM

关联任务

关联的计算任务 ID(2 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-850998
参考引用

The crystal structure and related material properties of Li2Mn3(BO3)3 were obtained from the Materials Project database (MP-ID: mp-850998, 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_Li2Mn3(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29948800
_cell_length_b   5.84207002
_cell_length_c   13.32200713
_cell_angle_alpha   96.96851358
_cell_angle_beta   91.03624852
_cell_angle_gamma   113.55685341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3(BO3)3
_chemical_formula_sum   'Li4 Mn6 B6 O18'
_cell_volume   374.27848883
_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
  Li  Li0  1  0.74830800  0.80664000  0.14338800  1.0
  Li  Li1  1  0.25169200  0.19336000  0.85661200  1.0
  Li  Li2  1  0.40413500  0.16690100  0.47888100  1.0
  Li  Li3  1  0.59586500  0.83309900  0.52111900  1.0
  Mn  Mn4  1  0.22818800  0.78044500  0.03371100  1.0
  Mn  Mn5  1  0.77181200  0.21955500  0.96628900  1.0
  Mn  Mn6  1  0.43444800  0.53681500  0.29286700  1.0
  Mn  Mn7  1  0.88512600  0.11673800  0.36260300  1.0
  Mn  Mn8  1  0.56555200  0.46318500  0.70713300  1.0
  Mn  Mn9  1  0.11487400  0.88326200  0.63739700  1.0
  B  B10  1  0.01477600  0.67279500  0.41338900  1.0
  B  B11  1  0.65625400  0.66827900  0.92710600  1.0
  B  B12  1  0.34374600  0.33172100  0.07289400  1.0
  B  B13  1  0.98522400  0.32720500  0.58661100  1.0
  B  B14  1  0.67490600  0.00338100  0.74789100  1.0
  B  B15  1  0.32509400  0.99661900  0.25210900  1.0
  O  O16  1  0.78289900  0.72915400  0.40343500  1.0
  O  O17  1  0.86362800  0.58739900  0.94559500  1.0
  O  O18  1  0.63973600  0.85405100  0.00311900  1.0
  O  O19  1  0.21718100  0.79837400  0.49114200  1.0
  O  O20  1  0.46231100  0.55722400  0.84882000  1.0
  O  O21  1  0.05055800  0.49612900  0.34206400  1.0
  O  O22  1  0.13637200  0.41260100  0.05440500  1.0
  O  O23  1  0.94944200  0.50387100  0.65793600  1.0
  O  O24  1  0.53768900  0.44277600  0.15118000  1.0
  O  O25  1  0.78281900  0.20162600  0.50885800  1.0
  O  O26  1  0.36026400  0.14594900  0.99688100  1.0
  O  O27  1  0.21710100  0.27084600  0.59656500  1.0
  O  O28  1  0.30530300  0.16710900  0.33318100  1.0
  O  O29  1  0.86602800  0.08896300  0.82797700  1.0
  O  O30  1  0.13397200  0.91103700  0.17202300  1.0
  O  O31  1  0.69469700  0.83289100  0.66681900  1.0
  O  O32  1  0.45829000  0.08342700  0.74131700  1.0
  O  O33  1  0.54171000  0.91657300  0.25868300  1.0
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