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Fe2O5

传统材料 TRA

MP-ID: mp-1147691 · 空间群: P-1 (#2)

基础信息

化学式
Fe2O5
MP-ID
mp-1147691
元素数
2
位点数
28
密度
4.4319
g/cm³
体积
287.29
ų
晶胞参数 a
9.3457
Å
晶胞参数 b
5.3313
Å
晶胞参数 c
6.2956
Å
α 角
100.44
°
β 角
110.85
°
γ 角
90.69
°
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
15.37 5.7663 15.7 (0,0,1)
20.41 4.3517 1.4 (2,0,0)
25.53 3.4896 100.0 (2,-1,0)
25.92 3.4374 89.3 (2,1,-1)
27.69 3.2217 11.1 (2,-1,-1)
27.75 3.2149 15.3 (2,1,0)
31.02 2.8832 45.8 (0,0,2)
32.03 2.7946 38.0 (2,-1,1)
32.61 2.7456 39.5 (2,1,-2)
34.33 2.6125 26.2 (0,2,0)
34.77 2.5798 5.1 (0,2,-1)
36.96 2.4324 21.6 (2,1,1)
37.15 2.4202 22.7 (2,-1,-2)
38.54 2.3360 11.8 (4,0,-1)
40.64 2.2198 14.4 (0,2,1)
41.50 2.1759 1.2 (4,0,0)
41.59 2.1714 10.5 (2,-2,-1)
41.78 2.1619 11.0 (2,2,0)
41.80 2.1610 5.1 (0,2,-2)
41.93 2.1545 2.5 (4,0,-2)
42.14 2.1445 2.0 (2,-2,1)
43.51 2.0800 9.2 (2,0,2)
43.71 2.0707 5.9 (4,-1,0)
43.80 2.0667 8.0 (2,-1,2)
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能量属性

形成能/原子
-0.84478
eV/atom
能量/原子
-6.79904
eV/atom
凸包距离
0.3746
eV/atom
未修正能量
-5.6638
eV/atom
体积/原子
10.26
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
24.0017
μB
磁有序
FiM
磁性位点数
10
磁化强度/体积
0.083550
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 · 0.714
元素家族
N/A
溶质分数
0.286
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
0.442
家族
Binary Alloy
基质元素
O · 0.714

关联任务

关联的计算任务 ID(1 个)

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-1147691
参考引用

The crystal structure and related material properties of Fe2O5 were obtained from the Materials Project database (MP-ID: mp-1147691, 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_Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34571350
_cell_length_b   5.33129959
_cell_length_c   6.29561154
_cell_angle_alpha   100.43855740
_cell_angle_beta   110.84984063
_cell_angle_gamma   90.68529127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2O5
_chemical_formula_sum   'Fe8 O20'
_cell_volume   287.28633012
_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
  Fe  Fe0  1  0.19727700  0.30081100  0.29244200  1.0
  Fe  Fe1  1  0.69727700  0.30081100  0.29244200  1.0
  Fe  Fe2  1  0.05908800  0.20319100  0.72025400  1.0
  Fe  Fe3  1  0.55908800  0.20319100  0.72025400  1.0
  Fe  Fe4  1  0.30272300  0.69918900  0.70755800  1.0
  Fe  Fe5  1  0.80272300  0.69918900  0.70755800  1.0
  Fe  Fe6  1  0.44091200  0.79680900  0.27974600  1.0
  Fe  Fe7  1  0.94091200  0.79680900  0.27974600  1.0
  O  O8  1  0.35941100  0.37630700  0.58405800  1.0
  O  O9  1  0.85941100  0.37630700  0.58405800  1.0
  O  O10  1  0.07085700  0.12724500  0.40990400  1.0
  O  O11  1  0.57085700  0.12724500  0.40990400  1.0
  O  O12  1  0.14058900  0.62369300  0.41594200  1.0
  O  O13  1  0.64058900  0.62369300  0.41594200  1.0
  O  O14  1  0.42914300  0.87275500  0.59009600  1.0
  O  O15  1  0.92914300  0.87275500  0.59009600  1.0
  O  O16  1  0.45852200  0.73664400  0.98214600  1.0
  O  O17  1  0.95852200  0.73664400  0.98214600  1.0
  O  O18  1  0.04147800  0.26335600  0.01785400  1.0
  O  O19  1  0.54147800  0.26335600  0.01785400  1.0
  O  O20  1  0.18290500  0.53257800  0.82974900  1.0
  O  O21  1  0.68290500  0.53257800  0.82974900  1.0
  O  O22  1  0.25602200  0.99182000  0.17825700  1.0
  O  O23  1  0.75602200  0.99182000  0.17825700  1.0
  O  O24  1  0.31709500  0.46742200  0.17025100  1.0
  O  O25  1  0.81709500  0.46742200  0.17025100  1.0
  O  O26  1  0.24397800  0.00818000  0.82174300  1.0
  O  O27  1  0.74397800  0.00818000  0.82174300  1.0
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