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CdH4RuRh

Alexandria ALEX

Alex-ID: agm007656793 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CdH4RuRh
Alex-ID
agm007656793
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
126.44
ų
晶胞参数 a
5.0995
Å
晶胞参数 b
5.0995
Å
晶胞参数 c
6.2067
Å
α 角
72.06
°
β 角
72.06
°
γ 角
56.75
°

组成

元素组成（原子分数）
组成信息
化学式
CdH4RuRh
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Ru
2.00 · 14.3%
Rh
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0846
eV/atom
形成能
-0.0064
eV/atom
校正后总能量
-61.1086
eV
原始总能量
-61.1086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0300
eV
费米能级态密度
5.0906
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_1155_spg12

分解产物

CdH2Rh H8Ru3 Ru

计算时间

2024-03-15 18:23:41.713539

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: agm007656793).

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 agm007656793
data_agm007656793
_cell_length_a     5.09948
_cell_length_b     5.09948
_cell_length_c     6.20668
_cell_angle_alpha  72.05839
_cell_angle_beta   72.05839
_cell_angle_gamma  56.75485
_cell_volume       126.44228
_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 0.99236 0.99236 0.27061 1.00000
  Cd2 Cd 0.00764 0.00764 0.72939 1.00000
  H1 H 0.35978 0.35978 0.57499 1.00000
  H2 H 0.64022 0.64022 0.42501 1.00000
  H3 H 0.13877 0.54615 0.08568 1.00000
  H4 H 0.50314 0.50314 0.25583 1.00000
  H5 H 0.45385 0.86123 0.91432 1.00000
  H6 H 0.54615 0.13877 0.08568 1.00000
  H7 H 0.49686 0.49686 0.74417 1.00000
  H8 H 0.86123 0.45385 0.91432 1.00000
  Ru1 Ru 0.28857 0.28857 0.87151 1.00000
  Ru2 Ru 0.71143 0.71143 0.12849 1.00000
  Rh1 Rh 0.70737 0.70737 0.65378 1.00000
  Rh2 Rh 0.29263 0.29263 0.34622 1.00000
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