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Ce5In2Rh

Alexandria ALEX

Alex-ID: agm003472016 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce5In2Rh
Alex-ID
agm003472016
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
554.08
ų
晶胞参数 a
5.4230
Å
晶胞参数 b
8.8246
Å
晶胞参数 c
12.1668
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.89
°

组成

元素组成（原子分数）
组成信息
化学式
Ce5In2Rh
Ce
10.00 · 62.5%
In
4.00 · 25.0%
Rh
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.4467
eV/atom
形成能
0.0534
eV/atom
校正后总能量
-84.2654
eV
原始总能量
-84.2654
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
55.2776
总磁矩
10.5673
μB

其他信息

原型 ID

AB2C5_415_spg63

分解产物

Ce2In CeRh

计算时间

2022-02-22 23:45:34.227025

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: agm003472016).

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 agm003472016
data_agm003472016
_cell_length_a     5.42299
_cell_length_b     8.82458
_cell_length_c     12.16683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.89457
_cell_volume       554.08432
_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 0.94687 0.89375 0.90808 1.00000
  Ce2 Ce 0.94687 0.89375 0.59192 1.00000
  Ce3 Ce 0.27669 0.55339 0.44616 1.00000
  Ce4 Ce 0.27669 0.55339 0.05384 1.00000
  Ce5 Ce 0.68536 0.37071 0.25000 1.00000
  Ce6 Ce 0.31464 0.62929 0.75000 1.00000
  Ce7 Ce 0.72331 0.44661 0.55384 1.00000
  Ce8 Ce 0.72331 0.44661 0.94616 1.00000
  Ce9 Ce 0.05313 0.10625 0.09192 1.00000
  Ce10 Ce 0.05313 0.10625 0.40808 1.00000
  In1 In 0.86538 0.73077 0.36464 1.00000
  In2 In 0.86538 0.73077 0.13536 1.00000
  In3 In 0.13462 0.26923 0.63536 1.00000
  In4 In 0.13462 0.26923 0.86464 1.00000
  Rh1 Rh 0.82688 0.65376 0.75000 1.00000
  Rh2 Rh 0.17312 0.34624 0.25000 1.00000
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