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CdH6Ru2Rh

Alexandria ALEX

Alex-ID: agm007750171 · 空间群: R-3m (#166)

基础信息

化学式
CdH6Ru2Rh
Alex-ID
agm007750171
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
94.63
ų
晶胞参数 a
5.6349
Å
晶胞参数 b
5.6349
Å
晶胞参数 c
5.6349
Å
α 角
49.35
°
β 角
49.35
°
γ 角
49.35
°

组成

元素组成(原子分数)
组成信息
化学式
CdH6Ru2Rh
Cd
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%
Rh
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2204
eV/atom
形成能
0.1540
eV/atom
校正后总能量
-44.7252
eV
原始总能量
-44.7252
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
3.2953
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_392_spg2

分解产物

CdH2Rh H8Ru3 Ru

计算时间

2024-03-05 18:37:04.399982

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: agm007750171).

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 agm007750171
data_agm007750171
_cell_length_a     5.63493
_cell_length_b     5.63493
_cell_length_c     5.63493
_cell_angle_alpha  49.34662
_cell_angle_beta   49.34662
_cell_angle_gamma  49.34662
_cell_volume       94.63147
_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
  H1 H 0.57989 0.57989 0.08263 1.00000
  H2 H 0.57989 0.08263 0.57989 1.00000
  H3 H 0.91737 0.42011 0.42011 1.00000
  H4 H 0.42011 0.42011 0.91737 1.00000
  H5 H 0.42011 0.91737 0.42011 1.00000
  H6 H 0.08263 0.57989 0.57989 1.00000
  Ru1 Ru 0.81504 0.81504 0.81504 1.00000
  Ru2 Ru 0.18496 0.18496 0.18496 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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