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Cd(H2Rh)2

Alexandria ALEX

Alex-ID: agm007656796 · 空间群: C2/m (#12)

基础信息

化学式
Cd(H2Rh)2
Alex-ID
agm007656796
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
128.62
ų
晶胞参数 a
5.0465
Å
晶胞参数 b
5.0465
Å
晶胞参数 c
6.5127
Å
α 角
71.20
°
β 角
71.20
°
γ 角
56.43
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(H2Rh)2
Cd
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0380
eV/atom
形成能
-0.0942
eV/atom
校正后总能量
-58.4891
eV
原始总能量
-58.4891
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
3.2941
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_5504_spg12

分解产物

CdH2Rh H8Rh3 CdHRh

计算时间

2024-03-05 11:20:18.107895

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: agm007656796).

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 agm007656796
data_agm007656796
_cell_length_a     5.04645
_cell_length_b     5.04645
_cell_length_c     6.51266
_cell_angle_alpha  71.19702
_cell_angle_beta   71.19702
_cell_angle_gamma  56.43076
_cell_volume       128.61748
_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 0.99255 0.99255 0.26807 1.00000
  Cd2 Cd 0.00745 0.00745 0.73193 1.00000
  H1 H 0.33664 0.33664 0.58060 1.00000
  H2 H 0.66336 0.66336 0.41940 1.00000
  H3 H 0.14056 0.52299 0.09323 1.00000
  H4 H 0.49619 0.49619 0.26666 1.00000
  H5 H 0.47701 0.85944 0.90677 1.00000
  H6 H 0.52299 0.14056 0.09323 1.00000
  H7 H 0.50381 0.50381 0.73334 1.00000
  H8 H 0.85944 0.47701 0.90677 1.00000
  Rh1 Rh 0.71071 0.71071 0.65267 1.00000
  Rh2 Rh 0.28929 0.28929 0.34733 1.00000
  Rh3 Rh 0.29081 0.29081 0.86328 1.00000
  Rh4 Rh 0.70919 0.70919 0.13672 1.00000
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