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Ce2ZnNi5Rh2

Alexandria ALEX

Alex-ID: agm005140286 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Ce2ZnNi5Rh2
Alex-ID
agm005140286
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
312.90
ų
晶胞参数 a
3.9114
Å
晶胞参数 b
8.9441
Å
晶胞参数 c
8.9441
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2ZnNi5Rh2
Ce
4.00 · 20.0%
Zn
2.00 · 10.0%
Ni
10.00 · 50.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1467
eV/atom
形成能
-0.3350
eV/atom
校正后总能量
-120.2368
eV
原始总能量
-120.2368
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
15.9630
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

CeZnRh2 CeNi5

计算时间

2022-07-15 02:46:25.657521

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: agm005140286).

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 agm005140286
data_agm005140286
_cell_length_a     3.91137
_cell_length_b     8.94409
_cell_length_c     8.94409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       312.89655
_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 0.67564 0.17564 1.00000
  Ce2 Ce 0.00000 0.32436 0.82436 1.00000
  Ce3 Ce 0.00000 0.17564 0.32436 1.00000
  Ce4 Ce 0.00000 0.82436 0.67564 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19354 0.05128 1.00000
  Ni2 Ni 0.50000 0.80646 0.94872 1.00000
  Ni3 Ni 0.50000 0.05128 0.80646 1.00000
  Ni4 Ni 0.50000 0.69354 0.44872 1.00000
  Ni5 Ni 0.50000 0.94872 0.19354 1.00000
  Ni6 Ni 0.50000 0.30646 0.55128 1.00000
  Ni7 Ni 0.50000 0.55128 0.69354 1.00000
  Ni8 Ni 0.50000 0.44872 0.30646 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.13085 0.63085 1.00000
  Rh2 Rh 0.00000 0.86915 0.36915 1.00000
  Rh3 Rh 0.00000 0.63085 0.86915 1.00000
  Rh4 Rh 0.00000 0.36915 0.13085 1.00000
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