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Cu2Ag2H5

Alexandria ALEX

Alex-ID: agm007337986 · 空间群: Cm (#8)

基础信息

化学式
Cu2Ag2H5
Alex-ID
agm007337986
元素数
3
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
126.79
ų
晶胞参数 a
2.7421
Å
晶胞参数 b
2.7421
Å
晶胞参数 c
19.4661
Å
α 角
87.98
°
β 角
87.98
°
γ 角
60.10
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2Ag2H5
Cu
2.00 · 22.2%
Ag
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2118
eV/atom
形成能
0.1953
eV/atom
校正后总能量
-28.4637
eV
原始总能量
-28.4637
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1868
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1570_spg8

分解产物

Cu Ag CuH4

计算时间

2024-02-09 01:11:06

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: agm007337986).

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 agm007337986
data_agm007337986
_cell_length_a     2.74215
_cell_length_b     2.74215
_cell_length_c     19.46607
_cell_angle_alpha  87.97954
_cell_angle_beta   87.97954
_cell_angle_gamma  60.10388
_cell_volume       126.78980
_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 0.96876 0.96876 0.00001 1.00000
  Cu2 Cu 0.12460 0.12460 0.48308 1.00000
  Ag1 Ag 0.48000 0.48000 0.36194 1.00000
  Ag2 Ag 0.42573 0.42573 0.63370 1.00000
  H1 H 0.66278 0.39011 0.17721 1.00000
  H2 H 0.36146 0.63408 0.82515 1.00000
  H3 H 0.45250 0.45250 0.51655 1.00000
  H4 H 0.39011 0.66278 0.17721 1.00000
  H5 H 0.63408 0.36146 0.82515 1.00000
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