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Ce2H5Rh2

Alexandria ALEX

Alex-ID: agm006343552 · 空间群: P-1 (#2)

基础信息

化学式
Ce2H5Rh2
Alex-ID
agm006343552
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
103.92
ų
晶胞参数 a
3.7581
Å
晶胞参数 b
5.4999
Å
晶胞参数 c
5.0938
Å
α 角
87.62
°
β 角
93.43
°
γ 角
81.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2H5Rh2
Ce
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0767
eV/atom
形成能
-0.5382
eV/atom
校正后总能量
-47.6130
eV
原始总能量
-47.6130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
9.3501
总磁矩
1.1926
μB

其他信息

原型 ID

A2B2C5_276_spg12

分解产物

CeH3Rh Ce2H6Rh CeRh2

计算时间

2024-02-24 15:08:15

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: agm006343552).

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 agm006343552
data_agm006343552
_cell_length_a     3.75815
_cell_length_b     5.49987
_cell_length_c     5.09378
_cell_angle_alpha  87.61828
_cell_angle_beta   93.43358
_cell_angle_gamma  81.90622
_cell_volume       103.91580
_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 0.40646 0.75919 0.73840 1.00000
  Ce2 Ce 0.59354 0.24081 0.26160 1.00000
  H1 H 0.86187 0.85756 0.46869 1.00000
  H2 H 0.13813 0.14244 0.53131 1.00000
  H3 H 0.54747 0.31399 0.78117 1.00000
  H4 H 0.45253 0.68601 0.21883 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.95315 0.67888 0.20402 1.00000
  Rh2 Rh 0.04685 0.32112 0.79598 1.00000
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