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CuReO4

弹性数据 ELA

MP-ID: mp-755115 · 空间群: P-1 (#2)

基础信息

化学式
CuReO4
MP-ID
mp-755115
元素数
3
位点数
12
密度
7.5438
g/cm³
体积
138.13
ų
晶胞参数 a
4.7829
Å
晶胞参数 b
4.9388
Å
晶胞参数 c
5.8708
Å
α 角
90.08
°
β 角
94.62
°
γ 角
92.18
°
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
15.14 5.8517 23.6 (0,0,1)
18.63 4.7638 78.6 (1,0,0)
23.11 3.8494 41.9 (1,0,-1)
23.53 3.7809 39.3 (0,1,-1)
23.63 3.7644 37.9 (0,1,1)
25.04 3.5567 52.1 (1,0,1)
26.50 3.3637 1.8 (1,1,0)
29.02 3.0774 100.0 (1,-1,-1)
29.83 2.9948 91.6 (1,1,-1)
30.52 2.9293 76.0 (1,-1,1)
30.55 2.9259 31.9 (0,0,2)
31.46 2.8435 67.3 (1,1,1)
34.66 2.5879 9.4 (1,0,-2)
35.60 2.5217 32.1 (0,1,-2)
35.75 2.5119 36.8 (0,1,2)
36.41 2.4676 49.5 (0,2,0)
37.34 2.4081 2.9 (1,0,2)
37.77 2.3819 33.0 (2,0,0)
39.59 2.2761 12.2 (1,1,-2)
39.70 2.2701 1.4 (0,2,1)
40.52 2.2262 19.7 (1,-2,0)
41.34 2.1841 1.4 (1,-1,2)
41.87 2.1576 2.4 (1,2,0)
42.09 2.1466 5.0 (2,0,1)
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能量属性

形成能/原子
-1.71274
eV/atom
能量/原子
-7.76927
eV/atom
凸包距离
0.0564
eV/atom
未修正能量
-7.3113
eV/atom
体积/原子
11.51
ų
c/a 比
-

电子属性

金属性
非金属
带隙
0.440
eV
直接带隙
否
导带底 CBM
N/A
eV

磁性属性

磁性
否
总磁矩
0.0000
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų

弹性属性

体积模量 KVRH
47.537
GPa
剪切模量 GVRH
30.382
GPa
杨氏模量 E
75.138
GPa
泊松比 ν
0.237
Pugh 比 K/G
1.565
维氏硬度估算
5.728
GPa
韧性
Ductile
各向异性
6.484
拉梅 λ
27.282
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
O · 0.667
元素家族
Metalloid-Nonmetal
溶质分数
0.333
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
6.4840
均匀泊松比 ν
0.2370
Debye 温度
316.4
K
声速
2,224.5
m/s
均匀度
0.2370

关联任务

引用参考

Materials Project 官方页面
https://materialsproject.org/materials/mp-755115
参考引用

The crystal structure and related material properties of CuReO4 were obtained from the Materials Project database (MP-ID: mp-755115, 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_CuReO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78284900
_cell_length_b   4.93880617
_cell_length_c   5.87079727
_cell_angle_alpha   90.07757622
_cell_angle_beta   94.61580650
_cell_angle_gamma   92.18327112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReO4
_chemical_formula_sum   'Cu2 Re2 O8'
_cell_volume   138.12594233
_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
  Cu  Cu0  1  0.50803300  0.75193500  0.66640500  1.0
  Cu  Cu1  1  0.49196700  0.24806500  0.33359500  1.0
  Re  Re2  1  0.01586300  0.25326900  0.82463800  1.0
  Re  Re3  1  0.98413700  0.74673100  0.17536200  1.0
  O  O4  1  0.21428700  0.94849400  0.90012700  1.0
  O  O5  1  0.25016900  0.40782100  0.63928700  1.0
  O  O6  1  0.20911800  0.43553200  0.11366100  1.0
  O  O7  1  0.26172600  0.88997600  0.37188900  1.0
  O  O8  1  0.73827400  0.11002400  0.62811100  1.0
  O  O9  1  0.79088200  0.56446800  0.88633900  1.0
  O  O10  1  0.74983100  0.59217900  0.36071300  1.0
  O  O11  1  0.78571300  0.05150600  0.09987300  1.0
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