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HEAS Data Platform · 材料科学计算数据库

U2F9

弹性数据 ELA

MP-ID: mp-20276 · 空间群: I-43m (#217)

基础信息

化学式
U2F9
MP-ID
mp-20276
元素数
2
位点数
22
密度
7.1512
g/cm³
体积
300.49
ų
晶胞参数 a
7.3075
Å
晶胞参数 b
7.3072
Å
晶胞参数 c
7.3113
Å
α 角
109.49
°
β 角
109.49
°
γ 角
109.44
°
空间群
I-43m
点群
-43m
晶体系统
Cubic
布拉维格子
Cubic I
稳定性
否
堆积分数
0.6800

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
14.84 5.9689 10.8 (1,0,-1)
14.84 5.9687 10.7 (0,1,-1)
14.84 5.9677 11.0 (0,0,1)
14.85 5.9666 10.7 (1,0,0)
14.85 5.9664 10.8 (0,1,0)
14.85 5.9652 11.0 (1,-1,0)
21.05 4.2206 100.0 (1,1,-1)
21.06 4.2190 98.7 (1,-1,1)
21.06 4.2189 98.5 (1,-1,-1)
25.85 3.4468 36.7 (1,1,-2)
25.85 3.4461 37.2 (1,0,-2)
25.85 3.4461 37.2 (0,1,-2)
25.86 3.4455 36.6 (2,0,-1)
25.86 3.4453 36.6 (0,2,-1)
25.86 3.4450 36.6 (1,1,0)
25.86 3.4448 37.2 (1,0,1)
25.86 3.4447 37.1 (0,1,1)
25.86 3.4447 37.3 (2,-1,-1)
25.86 3.4447 37.0 (1,-2,1)
25.87 3.4443 37.0 (2,-1,0)
25.87 3.4442 37.2 (1,-2,0)
29.94 2.9844 12.7 (2,0,-2)
29.94 2.9844 12.7 (0,2,-2)
29.95 2.9839 12.5 (0,0,2)
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能量属性

形成能/原子
-3.90141
eV/atom
能量/原子
-7.52086
eV/atom
凸包距离
0.0149
eV/atom
未修正能量
-21.0072
eV/atom
体积/原子
13.66
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
6.0000
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.019970
μB/ų

弹性属性

体积模量 KVRH
78.546
GPa
剪切模量 GVRH
42.193
GPa
杨氏模量 E
107.356
GPa
泊松比 ν
0.272
Pugh 比 K/G
1.862
维氏硬度估算
5.630
GPa
韧性
Brittle
各向异性
1.256
拉梅 λ
50.417
GPa

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
F · 0.818
元素家族
Metalloid-Nonmetal
溶质分数
0.182
间隙分数
0.000

弹性数据特征

弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
1.2560
均匀泊松比 ν
0.2720
均匀度
0.2720

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-20276
参考引用

The crystal structure and related material properties of U2F9 were obtained from the Materials Project database (MP-ID: mp-20276, 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_U2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.30748251
_cell_length_b   7.30715819
_cell_length_c   7.31125337
_cell_angle_alpha   109.49229477
_cell_angle_beta   109.49264653
_cell_angle_gamma   109.43817634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2F9
_chemical_formula_sum   'U4 F18'
_cell_volume   300.49375380
_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
  U  U0  1  0.00028554  0.00069893  0.62484488  1.0
  U  U1  1  -0.00064144  0.62429333  -0.00058194  1.0
  U  U2  1  0.62460594  -0.00046136  -0.00002192  1.0
  U  U3  1  0.37572362  0.37522447  0.37472778  1.0
  F  F4  1  0.77310662  -0.00218191  0.77278481  1.0
  F  F5  1  0.22478281  -0.00013322  0.22716348  1.0
  F  F6  1  -0.00000489  0.22698281  0.22488931  1.0
  F  F7  1  0.00224307  0.77533217  0.77505538  1.0
  F  F8  1  0.65040708  0.65036629  0.41421162  1.0
  F  F9  1  0.34990685  0.76375693  -0.00007644  1.0
  F  F10  1  0.76396627  0.34991809  0.00013275  1.0
  F  F11  1  -0.00157224  0.76389809  0.34988643  1.0
  F  F12  1  0.58416918  0.23467039  0.23612237  1.0
  F  F13  1  0.23639476  0.58600158  0.23475217  1.0
  F  F14  1  0.76534108  0.00120117  0.34972792  1.0
  F  F15  1  0.35098337  0.00203288  0.76542715  1.0
  F  F16  1  -0.00172631  0.34755820  0.76354606  1.0
  F  F17  1  0.41432986  0.64906974  0.65069419  1.0
  F  F18  1  0.65192725  0.41572421  0.65064460  1.0
  F  F19  1  0.23585472  0.23590114  0.58618666  1.0
  F  F20  1  0.22692786  0.22714114  -0.00030819  1.0
  F  F21  1  0.77298899  0.77300492  0.00018692  1.0
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