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CdRu7

Alexandria ALEX

Alex-ID: agm005494099 · 空间群: Fm-3m (#225)

基础信息

化学式
CdRu7
Alex-ID
agm005494099
元素数
2
位点数
8
空间群
Fm-3m (#225)
晶系
cubic
体积
116.91
ų
晶胞参数 a
5.4885
Å
晶胞参数 b
5.4885
Å
晶胞参数 c
5.4885
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
CdRu7
Cd
1.00 · 12.5%
Ru
7.00 · 87.5%

能量与稳定性

凸包上方能量
0.3777
eV/atom
形成能
0.3777
eV/atom
校正后总能量
-62.8330
eV
原始总能量
-62.8330
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
13.2939
总磁矩
1.1486
μB

其他信息

原型 ID

AB7_0_spg225

分解产物

Ru Cd

计算时间

2023-03-19 03:37:34.926638

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: agm005494099).

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 agm005494099
data_agm005494099
_cell_length_a     5.48855
_cell_length_b     5.48855
_cell_length_c     5.48855
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       116.91148
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.00000 0.50000 0.00000 1.00000
  Ru5 Ru 0.50000 0.50000 0.00000 1.00000
  Ru6 Ru 0.00000 0.50000 0.50000 1.00000
  Ru7 Ru 0.50000 0.50000 0.50000 1.00000
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