Cd2H6PdRu

Alexandria ALEX

Alex-ID: agm007257653 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cd2H6PdRu

Alex-ID

agm007257653

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

101.13

Å³

晶胞参数 a

5.2555

晶胞参数 b

5.2375

晶胞参数 c

4.8048

α 角

63.19

β 角

61.83

γ 角

66.55

组成

元素组成（原子分数）

组成信息

化学式

Cd2H6PdRu

2.00 · 20.0%

6.00 · 60.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.0930

eV/atom

形成能

-0.0209

eV/atom

校正后总能量

-35.9632

原始总能量

-35.9632

电子结构

间接带隙

0.2613

直接带隙

1.1215

费米能级态密度

0.1007

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_391_spg1

分解产物

CdH6Ru CdPd

计算时间

2024-03-26 06:44:00.116208

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: agm007257653).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007257653
data_agm007257653
_cell_length_a     5.25546
_cell_length_b     5.23746
_cell_length_c     4.80479
_cell_angle_alpha  63.18828
_cell_angle_beta   61.82679
_cell_angle_gamma  66.54574
_cell_volume       101.13148
_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 0.60862 0.13852 0.62052 1.00000
  Cd2 Cd 0.39138 0.86148 0.37948 1.00000
  H1 H 0.72794 0.70263 0.91909 1.00000
  H2 H 0.85012 0.35553 0.03084 1.00000
  H3 H 0.72009 0.50312 0.60134 1.00000
  H4 H 0.27991 0.49688 0.39866 1.00000
  H5 H 0.14988 0.64447 0.96916 1.00000
  H6 H 0.27206 0.29737 0.08091 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000

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