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CeTh2PdRh5

Alexandria ALEX

Alex-ID: agm005176986 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
CeTh2PdRh5
Alex-ID
agm005176986
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
379.91
ų
晶胞参数 a
8.5077
Å
晶胞参数 b
8.5077
Å
晶胞参数 c
7.9837
Å
α 角
122.20
°
β 角
122.20
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeTh2PdRh5
Ce
2.00 · 11.1%
Th
4.00 · 22.2%
Pd
2.00 · 11.1%
Rh
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4235
eV/atom
形成能
-0.4142
eV/atom
校正后总能量
-132.9136
eV
原始总能量
-132.9136
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
24.1964
总磁矩
0.9935
μB

其他信息

原型 ID

ABC2D5_231_spg140

分解产物

ThRh2 Th3Rh5 CeRh2 Th2Pd5Rh

计算时间

2023-01-19 13:54:13.570232

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: agm005176986).

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 agm005176986
data_agm005176986
_cell_length_a     8.50770
_cell_length_b     8.50770
_cell_length_c     7.98369
_cell_angle_alpha  122.19600
_cell_angle_beta   122.19600
_cell_angle_gamma  90.00000
_cell_volume       379.90573
_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 0.25000 0.25000 0.50000 1.00000
  Ce2 Ce 0.75000 0.75000 0.50000 1.00000
  Th1 Th 0.13759 0.36241 0.00000 1.00000
  Th2 Th 0.63759 0.13759 1.00000 1.00000
  Th3 Th 0.36241 0.86241 0.00000 1.00000
  Th4 Th 0.86241 0.63759 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.94653 0.44653 0.27382 1.00000
  Rh2 Rh 0.67271 0.17271 0.72618 1.00000
  Rh3 Rh 0.05347 0.55347 0.72618 1.00000
  Rh4 Rh 0.17271 0.05347 0.72618 1.00000
  Rh5 Rh 0.55347 0.67271 0.72618 1.00000
  Rh6 Rh 0.82729 0.94653 0.27382 1.00000
  Rh7 Rh 0.44653 0.32729 0.27382 1.00000
  Rh8 Rh 0.32729 0.82729 0.27382 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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