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Cd(H2Rh)2

Alexandria ALEX

Alex-ID: agm003453042 · 空间群: I4_1/amd (#141)

基础信息

化学式
Cd(H2Rh)2
Alex-ID
agm003453042
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
131.57
ų
晶胞参数 a
5.6074
Å
晶胞参数 b
5.6074
Å
晶胞参数 c
5.6068
Å
α 角
115.64
°
β 角
115.63
°
γ 角
97.75
°

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
0.0771
eV/atom
形成能
-0.0550
eV/atom
校正后总能量
-57.9408
eV
原始总能量
-57.9408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
2.4863
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_656_spg15

分解产物

CdH2Rh H8Rh3 CdHRh

计算时间

2022-02-17 17:34:48.486989

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: agm003453042).

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 agm003453042
data_agm003453042
_cell_length_a     5.60739
_cell_length_b     5.60739
_cell_length_c     5.60682
_cell_angle_alpha  115.64134
_cell_angle_beta   115.62744
_cell_angle_gamma  97.74983
_cell_volume       131.57334
_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 0.25010 0.75009 0.50000 1.00000
  Cd2 Cd 0.99993 0.99993 0.00001 1.00000
  H1 H 0.86466 0.17893 0.31418 1.00000
  H2 H 0.38543 0.57105 0.18589 1.00000
  H3 H 0.86474 0.55048 0.68581 1.00000
  H4 H 0.82119 0.13533 0.68591 1.00000
  H5 H 0.44942 0.13525 0.31411 1.00000
  H6 H 0.38514 0.19953 0.81408 1.00000
  H7 H 0.42884 0.61478 0.81420 1.00000
  H8 H 0.80058 0.61462 0.18582 1.00000
  Rh1 Rh 0.62495 0.37500 0.74996 1.00000
  Rh2 Rh 0.62507 0.87499 0.25008 1.00000
  Rh3 Rh 0.62494 0.37491 0.24990 1.00000
  Rh4 Rh 0.12502 0.37509 0.75005 1.00000
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