导航

HEAS Data Platform · 材料科学计算数据库

Cd(H3Ru)4

Alexandria ALEX

Alex-ID: agm099595136 · 空间群: P1 (#1)

基础信息

化学式
Cd(H3Ru)4
Alex-ID
agm099595136
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
123.05
ų
晶胞参数 a
3.1498
Å
晶胞参数 b
6.1854
Å
晶胞参数 c
6.5129
Å
α 角
89.48
°
β 角
87.45
°
γ 角
76.10
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(H3Ru)4
Cd
1.00 · 5.9%
H
12.00 · 70.6%
Ru
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
0.1073
eV/atom
校正后总能量
-75.0788
eV
原始总能量
-75.0788
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
6.0599
总磁矩
-0.3925
μB

其他信息

原型 ID

AB4C12_698_spg1

分解产物

CdH6Ru H8Ru3 Ru

计算时间

2025-04-15 14:47:10

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: agm099595136).

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 agm099595136
data_agm099595136
_cell_length_a     3.14985
_cell_length_b     6.18536
_cell_length_c     6.51286
_cell_angle_alpha  89.48292
_cell_angle_beta   87.45113
_cell_angle_gamma  76.10426
_cell_volume       123.05419
_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 0.31332 0.74881 0.30738 1.00000
  H1 H 0.97328 0.96762 0.80380 1.00000
  H2 H 0.51574 0.36054 0.12371 1.00000
  H3 H 0.71909 0.74593 0.67168 1.00000
  H4 H 0.48728 0.31214 0.54555 1.00000
  H5 H 0.12119 0.15990 0.09142 1.00000
  H6 H 0.97876 0.41167 0.31176 1.00000
  H7 H 0.43888 0.10806 0.81498 1.00000
  H8 H 0.79936 0.39241 0.82306 1.00000
  H9 H 0.78608 0.74857 0.97488 1.00000
  H10 H 0.68793 0.08526 0.31224 1.00000
  H11 H 0.34164 0.56654 0.68681 1.00000
  H12 H 0.11619 0.14125 0.52517 1.00000
  Ru1 Ru 0.68877 0.02936 0.04558 1.00000
  Ru2 Ru 0.96559 0.46897 0.05481 1.00000
  Ru3 Ru 0.68191 0.02235 0.57500 1.00000
  Ru4 Ru 0.88499 0.48062 0.58217 1.00000
获取直接链接