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Ce3Rh7Pb2

Alexandria ALEX

Alex-ID: agm025746439 · 空间群: R-3m (#166)

基础信息

化学式
Ce3Rh7Pb2
Alex-ID
agm025746439
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
235.01
ų
晶胞参数 a
9.1972
Å
晶胞参数 b
9.1972
Å
晶胞参数 c
9.1972
Å
α 角
35.55
°
β 角
35.55
°
γ 角
35.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Rh7Pb2
Ce
3.00 · 25.0%
Rh
7.00 · 58.3%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2031
eV/atom
形成能
-0.4368
eV/atom
校正后总能量
-81.9202
eV
原始总能量
-81.9201
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
16.1420
总磁矩
1.1290
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

CeRhPb Ce2Rh5Pb Pb

计算时间

2025-05-17 11:13:09

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: agm025746439).

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 agm025746439
data_agm025746439
_cell_length_a     9.19721
_cell_length_b     9.19721
_cell_length_c     9.19721
_cell_angle_alpha  35.54784
_cell_angle_beta   35.54784
_cell_angle_gamma  35.54784
_cell_volume       235.01442
_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 0.00000 1.00000
  Ce2 Ce 0.13998 0.13998 0.13998 1.00000
  Ce3 Ce 0.86002 0.86002 0.86002 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.08384 0.59012 0.59012 1.00000
  Rh3 Rh 0.59012 0.59012 0.08384 1.00000
  Rh4 Rh 0.59012 0.08384 0.59012 1.00000
  Rh5 Rh 0.91616 0.40988 0.40988 1.00000
  Rh6 Rh 0.40988 0.91616 0.40988 1.00000
  Rh7 Rh 0.40988 0.40988 0.91616 1.00000
  Pb1 Pb 0.33449 0.33449 0.33449 1.00000
  Pb2 Pb 0.66551 0.66551 0.66551 1.00000
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