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Ce4CdRh12

Alexandria ALEX

Alex-ID: agm006014902 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Ce4CdRh12
Alex-ID
agm006014902
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
301.95
ų
晶胞参数 a
7.3201
Å
晶胞参数 b
7.3201
Å
晶胞参数 c
7.3201
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ce4CdRh12
Ce
4.00 · 23.5%
Cd
1.00 · 5.9%
Rh
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
-0.4779
eV/atom
校正后总能量
-121.0015
eV
原始总能量
-121.0015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
22.8879
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_32_spg229

分解产物

CeCd2Rh3 CeRh3

计算时间

2023-08-07 16:51:03.623436

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: agm006014902).

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 agm006014902
data_agm006014902
_cell_length_a     7.32011
_cell_length_b     7.32011
_cell_length_c     7.32011
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       301.94753
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.30582 0.30582 1.00000
  Rh2 Rh 1.00000 0.69418 0.69418 1.00000
  Rh3 Rh 0.69418 0.69418 1.00000 1.00000
  Rh4 Rh 0.30582 0.30582 0.00000 1.00000
  Rh5 Rh 0.30582 1.00000 0.30582 1.00000
  Rh6 Rh 0.69418 0.00000 0.69418 1.00000
  Rh7 Rh 0.50000 0.25000 0.75000 1.00000
  Rh8 Rh 0.50000 0.75000 0.25000 1.00000
  Rh9 Rh 0.75000 0.25000 0.50000 1.00000
  Rh10 Rh 0.25000 0.75000 0.50000 1.00000
  Rh11 Rh 0.75000 0.50000 0.25000 1.00000
  Rh12 Rh 0.25000 0.50000 0.75000 1.00000
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