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Cd3(HRh)4

Alexandria ALEX

Alex-ID: agm005708282 · 空间群: C2/m (#12)

基础信息

化学式
Cd3(HRh)4
Alex-ID
agm005708282
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
131.82
ų
晶胞参数 a
3.0603
Å
晶胞参数 b
4.5020
Å
晶胞参数 c
9.9530
Å
α 角
76.95
°
β 角
80.90
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3(HRh)4
Cd
3.00 · 27.3%
H
4.00 · 36.4%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0779
eV/atom
形成能
-0.0810
eV/atom
校正后总能量
-46.0261
eV
原始总能量
-46.0261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1086
eV
费米能级态密度
7.2407
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_136_spg12

分解产物

H8Rh3 CdHRh Rh

计算时间

2023-06-29 20:04:50.571840

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: agm005708282).

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 agm005708282
data_agm005708282
_cell_length_a     3.06030
_cell_length_b     4.50199
_cell_length_c     9.95302
_cell_angle_alpha  76.94922
_cell_angle_beta   80.90420
_cell_angle_gamma  89.97095
_cell_volume       131.81707
_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 0.64221 0.13981 0.71713 1.00000
  Cd2 Cd 0.35777 0.86022 0.28287 1.00000
  Cd3 Cd 1.00000 0.00002 0.99998 1.00000
  H1 H 0.54895 0.53942 0.90081 1.00000
  H2 H 0.45101 0.46060 0.09920 1.00000
  H3 H 0.81722 0.31884 0.37007 1.00000
  H4 H 0.18277 0.68119 0.62993 1.00000
  Rh1 Rh 0.08890 0.58673 0.82404 1.00000
  Rh2 Rh 0.26866 0.26841 0.46397 1.00000
  Rh3 Rh 0.73131 0.73160 0.53606 1.00000
  Rh4 Rh 0.91107 0.41330 0.17595 1.00000
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