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Cu4H7

Alexandria ALEX

Alex-ID: agm007249544 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Cu4H7
Alex-ID
agm007249544
元素数
2
位点数
22
空间群
Fd-3m (#227)
晶系
cubic
体积
153.30
ų
晶胞参数 a
6.0074
Å
晶胞参数 b
6.0074
Å
晶胞参数 c
6.0074
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu4H7
Cu
8.00 · 36.4%
H
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.3036
eV/atom
形成能
0.2846
eV/atom
校正后总能量
-72.3751
eV
原始总能量
-72.3751
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
6.0996
总磁矩
0.0000
μB

其他信息

原型 ID

A4B7_287_spg227

分解产物

CuH4 Cu

计算时间

2024-02-09 10:22:17

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: agm007249544).

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 agm007249544
data_agm007249544
_cell_length_a     6.00737
_cell_length_b     6.00737
_cell_length_c     6.00737
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       153.29871
_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 0.62500 0.12500 0.12500 1.00000
  Cu2 Cu 0.12500 0.62500 0.12500 1.00000
  Cu3 Cu 0.12500 0.12500 0.12500 1.00000
  Cu4 Cu 0.12500 0.12500 0.62500 1.00000
  Cu5 Cu 0.62500 0.62500 0.12500 1.00000
  Cu6 Cu 0.62500 0.62500 0.62500 1.00000
  Cu7 Cu 0.62500 0.12500 0.62500 1.00000
  Cu8 Cu 0.12500 0.62500 0.62500 1.00000
  H1 H 0.02806 0.02806 0.47194 1.00000
  H2 H 0.02806 0.47194 0.47194 1.00000
  H3 H 0.77806 0.22194 0.22194 1.00000
  H4 H 0.77806 0.77806 0.22194 1.00000
  H5 H 0.50000 0.50000 0.50000 1.00000
  H6 H 0.47194 0.02806 0.47194 1.00000
  H7 H 0.77806 0.22194 0.77806 1.00000
  H8 H 0.22194 0.77806 0.22194 1.00000
  H9 H 0.22194 0.22194 0.77806 1.00000
  H10 H 0.22194 0.77806 0.77806 1.00000
  H11 H 0.02806 0.47194 0.02806 1.00000
  H12 H 0.75000 0.75000 0.75000 1.00000
  H13 H 0.47194 0.02806 0.02806 1.00000
  H14 H 0.47194 0.47194 0.02806 1.00000
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