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Ce2Pr2SmRh2

Alexandria ALEX

Alex-ID: agm017482183 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Pr2SmRh2
Alex-ID
agm017482183
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
194.91
ų
晶胞参数 a
6.4231
Å
晶胞参数 b
6.4231
Å
晶胞参数 c
8.7703
Å
α 角
71.63
°
β 角
108.37
°
γ 角
145.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pr2SmRh2
Ce
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-0.4284
eV/atom
校正后总能量
-43.8605
eV
原始总能量
-43.8605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
13.1577
总磁矩
1.3089
μB

其他信息

原型 ID

AB2C2D2_47_spg2

分解产物

Pr3Rh Sm7Rh3 CeRh Ce

计算时间

2025-05-27 22:49:21

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: agm017482183).

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 agm017482183
data_agm017482183
_cell_length_a     6.42314
_cell_length_b     6.42314
_cell_length_c     8.77033
_cell_angle_alpha  71.62562
_cell_angle_beta   108.37438
_cell_angle_gamma  145.20005
_cell_volume       194.91143
_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 0.66672 0.33328 0.30578 1.00000
  Ce2 Ce 0.33328 0.66672 0.69422 1.00000
  Pr1 Pr 0.87806 0.12194 0.06940 1.00000
  Pr2 Pr 0.12194 0.87806 0.93060 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.32200 0.67800 0.31918 1.00000
  Rh2 Rh 0.67800 0.32200 0.68082 1.00000
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