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Cu2H5Ru2

Alexandria ALEX

Alex-ID: agm006409090 · 空间群: Ima2 (#46)

基础信息

化学式
Cu2H5Ru2
Alex-ID
agm006409090
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
142.01
ų
晶胞参数 a
6.7593
Å
晶胞参数 b
6.7593
Å
晶胞参数 c
6.7593
Å
α 角
139.80
°
β 角
133.84
°
γ 角
62.84
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2H5Ru2
Cu
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2074
eV/atom
形成能
0.1908
eV/atom
校正后总能量
-82.7062
eV
原始总能量
-82.7062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
8.5902
总磁矩
0.2829
μB

其他信息

原型 ID

A2B2C5_531_spg46

分解产物

Cu CuH4 Ru

计算时间

2024-02-27 23:09:57.805310

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006409090).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006409090
data_agm006409090
_cell_length_a     6.75927
_cell_length_b     6.75927
_cell_length_c     6.75927
_cell_angle_alpha  139.80183
_cell_angle_beta   133.83668
_cell_angle_gamma  62.84355
_cell_volume       142.01397
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.08266 0.63504 0.48398 1.00000
  Cu2 Cu 0.91734 0.40132 0.55237 1.00000
  Cu3 Cu 0.65106 0.13504 0.55237 1.00000
  Cu4 Cu 0.34894 0.90132 0.48398 1.00000
  H1 H 0.75559 0.69868 0.50159 1.00000
  H2 H 0.24441 0.74600 0.94310 1.00000
  H3 H 0.69709 0.19868 0.94310 1.00000
  H4 H 0.30291 0.24600 0.50159 1.00000
  H5 H 0.02548 0.12461 0.85229 1.00000
  H6 H 0.97452 0.82680 0.09913 1.00000
  H7 H 0.77233 0.62461 0.09913 1.00000
  H8 H 0.22767 0.32680 0.85229 1.00000
  H9 H 0.29363 0.63497 0.42860 1.00000
  H10 H 0.70637 0.13497 0.34135 1.00000
  Ru1 Ru 0.00000 0.01193 0.01193 1.00000
  Ru2 Ru 0.50000 0.51193 0.01193 1.00000
  Ru3 Ru 0.36782 0.25664 0.12446 1.00000
  Ru4 Ru 0.63218 0.75664 0.88882 1.00000
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