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CeYRh

Alexandria ALEX

Alex-ID: agm003604136 · 空间群: Pmmn (#59)

基础信息

化学式
CeYRh
Alex-ID
agm003604136
元素数
3
位点数
6
空间群
Pmmn (#59)
晶系
orthorhombic
体积
145.72
ų
晶胞参数 a
3.6953
Å
晶胞参数 b
4.9331
Å
晶胞参数 c
7.9938
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeYRh
Ce
2.00 · 33.3%
Y
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0654
eV/atom
形成能
-0.5305
eV/atom
校正后总能量
-42.6797
eV
原始总能量
-42.6797
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0176
eV
费米能级态密度
9.1568
总磁矩
-0.0042
μB

其他信息

原型 ID

ABC_5141_spg11

分解产物

Y5Rh3 Ce CeRh

计算时间

2022-03-10 07:15:33.732322

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: agm003604136).

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 agm003604136
data_agm003604136
_cell_length_a     3.69530
_cell_length_b     4.93311
_cell_length_c     7.99379
_cell_angle_alpha  90.00170
_cell_angle_beta   89.99279
_cell_angle_gamma  90.00074
_cell_volume       145.72134
_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 0.02342 0.33790 0.97898 1.00000
  Ce2 Ce 0.52231 0.83780 0.06791 1.00000
  Y1 Y 0.02295 0.83785 0.65713 1.00000
  Y2 Y 0.52304 0.33785 0.38975 1.00000
  Rh1 Rh 0.52312 0.33762 0.73924 1.00000
  Rh2 Rh 0.02265 0.83792 0.30760 1.00000
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