导航

HEAS Data Platform · 材料科学计算数据库

Be12Fe

传统材料 TRA

MP-ID: mp-1104104 · 空间群: I4/mmm (#139)

基础信息

化学式
Be12Fe
MP-ID
mp-1104104
元素数
2
位点数
13
密度
2.5689
g/cm³
体积
106.00
ų
晶胞参数 a
4.1241
Å
晶胞参数 b
5.4732
Å
晶胞参数 c
5.4732
Å
α 角
81.84
°
β 角
67.87
°
γ 角
67.87
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
布拉维格子
Tetragonal I
稳定性
否
堆积分数
0.7400

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
17.49 5.0699 100.0 (0,1,0)
24.84 3.5849 31.8 (0,1,1)
24.91 3.5749 20.7 (1,0,0)
24.91 3.5749 62.2 (1,1,0)
35.41 2.5349 19.5 (0,2,0)
35.46 2.5314 21.7 (1,0,-1)
35.46 2.5314 65.0 (1,1,-1)
39.76 2.2673 34.4 (0,2,1)
43.78 2.0678 11.2 (1,-1,-1)
43.78 2.0678 22.4 (1,2,-1)
43.78 2.0678 11.2 (1,2,2)
43.91 2.0621 12.5 (2,1,1)
47.61 1.9101 7.4 (2,1,0)
47.61 1.9101 7.4 (2,2,1)
50.95 1.7925 24.8 (0,2,2)
50.98 1.7912 32.4 (1,0,-2)
50.98 1.7912 32.4 (1,3,0)
51.10 1.7875 9.4 (2,0,0)
51.10 1.7875 28.3 (2,2,0)
54.28 1.6900 8.3 (0,3,0)
57.48 1.6032 1.0 (0,3,1)
57.52 1.6023 5.0 (1,-1,-2)
57.52 1.6023 1.7 (1,3,2)
60.71 1.5255 4.4 (2,0,-1)
获取直接链接

能量属性

形成能/原子
-0.04602
eV/atom
能量/原子
-4.14932
eV/atom
凸包距离
0.0183
eV/atom
未修正能量
-5.1149
eV/atom
体积/原子
8.15
ų
c/a 比
1.3271

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
1.5668
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.014780
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
Be · 0.923
元素家族
N/A
溶质分数
0.077
间隙分数
0.000

传统材料特征

ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.588
家族
Binary Alloy
基质元素
Be · 0.923

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1104104
参考引用

The crystal structure and related material properties of Be12Fe were obtained from the Materials Project database (MP-ID: mp-1104104, 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_Be12Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12413039
_cell_length_b   5.47316319
_cell_length_c   5.47316319
_cell_angle_alpha   81.83944837
_cell_angle_beta   67.86692086
_cell_angle_gamma   67.86692086
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be12Fe
_chemical_formula_sum   'Be12 Fe1'
_cell_volume   106.00420086
_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  0.00000000  -0.00000000  0.50000000  1.0
  Be  Be1  1  0.50000000  -0.00000000  0.50000000  1.0
  Be  Be2  1  0.50000000  0.50000000  -0.00000000  1.0
  Be  Be3  1  0.00000000  0.50000000  -0.00000000  1.0
  Be  Be4  1  0.00000000  0.34667066  0.65332934  1.0
  Be  Be5  1  0.00000000  0.65332934  0.34667066  1.0
  Be  Be6  1  0.65332934  0.34667066  0.34667066  1.0
  Be  Be7  1  0.34667066  0.65332934  0.65332934  1.0
  Be  Be8  1  0.50000000  0.78646760  0.21353240  1.0
  Be  Be9  1  0.50000000  0.21353240  0.78646760  1.0
  Be  Be10  1  0.71353240  0.78646760  0.78646760  1.0
  Be  Be11  1  0.28646760  0.21353240  0.21353240  1.0
  Fe  Fe12  1  0.00000000  -0.00000000  -0.00000000  1.0
获取直接链接