导航

HEAS Data Platform · 材料科学计算数据库

Be2BO5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1079124 · 空间群: C2 (#5)

基础信息

化学式
Be2BO5
MP-ID
mp-1079124
元素数
3
位点数
8
密度
2.1451
g/cm³
体积
84.25
ų
晶胞参数 a
4.4893
Å
晶胞参数 b
4.4893
Å
晶胞参数 c
4.8847
Å
α 角
85.88
°
β 角
85.88
°
γ 角
59.17
°
空间群
C2
点群
2
晶体系统
Monoclinic
布拉维格子
Monoclinic C
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
18.22 4.8680 100.0 (0,0,0,1)
22.86 3.8906 12.0 (1,1,-2,0)
23.09 3.8518 1.4 (1,0,-1,0)
28.15 3.1697 39.7 (1,1,-2,1)
30.17 2.9622 45.6 (1,0,-1,-1)
30.58 2.9236 4.9 (1,1,-2,-1)
36.93 2.4340 62.9 (0,0,0,2)
40.29 2.2387 27.8 (2,1,-3,0)
40.71 2.2165 18.6 (1,-1,0,0)
42.13 2.1447 1.1 (1,1,-2,2)
43.15 2.0967 1.4 (1,0,-1,2)
43.26 2.0913 25.8 (2,1,-3,1)
44.94 2.0173 23.7 (1,-1,0,1)
45.80 1.9810 27.8 (2,1,-3,-1)
47.19 1.9259 7.2 (2,0,-2,0)
48.97 1.8602 2.2 (2,2,-4,1)
50.23 1.8165 5.5 (2,0,-2,1)
53.61 1.7096 7.2 (2,1,-3,2)
56.12 1.6388 7.9 (1,-1,0,2)
56.73 1.6227 2.5 (0,0,0,3)
57.92 1.5921 5.8 (2,1,-3,-2)
59.92 1.5436 4.2 (1,1,-2,3)
60.02 1.5413 1.5 (2,0,-2,2)
61.05 1.5178 1.1 (1,0,-1,3)
获取直接链接

能量属性

形成能/原子
-2.10426
eV/atom
能量/原子
-6.96652
eV/atom
凸包距离
0.3216
eV/atom
未修正能量
-6.5371
eV/atom
体积/原子
10.53
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
3.0001
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.035610
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 · 0.625
元素家族
Metalloid-Nonmetal
溶质分数
0.375
间隙分数
0.125

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
0.9003
高熵判据(>1.0 视为高熵)
混合熵 ΔS
7.4847
J/mol·K
Ω 参数
2.0406
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
29.365%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8405
越小混合越稳定
价电子浓度 VEC
3.375
价电子浓度,影响相稳定性
混合焓 ΔH_mix
-2.633
kJ/mol 且负值为放热混合
熵归一化
0.8194
固溶体倾向
0
相趋势
IM

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.400
家族
Interstitial Alloy
基质元素
O · 0.625

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1079124
参考引用

The crystal structure and related material properties of Be2BO5 were obtained from the Materials Project database (MP-ID: mp-1079124, 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_Be2BO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48928144
_cell_length_b   4.48928144
_cell_length_c   4.88470145
_cell_angle_alpha   85.87802662
_cell_angle_beta   85.87802662
_cell_angle_gamma   59.17319737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2BO5
_chemical_formula_sum   'Be2 B1 O5'
_cell_volume   84.24705005
_cell_formula_units_Z   1
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
  Be  Be0  1  0.32883800  0.32535200  0.10045900  1.0
  Be  Be1  1  0.67464800  0.67116200  0.89954100  1.0
  B  B2  1  0.00273600  0.99726400  0.00000000  1.0
  O  O3  1  0.29961900  0.31623800  0.44086400  1.0
  O  O4  1  0.68376200  0.70038100  0.55913600  1.0
  O  O5  1  0.00141900  0.30430200  0.00366100  1.0
  O  O6  1  0.69569800  0.99858100  0.99633900  1.0
  O  O7  1  0.31328000  0.68672000  0.00000000  1.0
获取直接链接