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Ce(PrIn)5

Alexandria ALEX

Alex-ID: agm003674155 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ce(PrIn)5
Alex-ID
agm003674155
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
346.01
ų
晶胞参数 a
6.0092
Å
晶胞参数 b
9.7313
Å
晶胞参数 c
6.6510
Å
α 角
109.66
°
β 角
90.00
°
γ 角
107.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ce(PrIn)5
Ce
1.00 · 9.1%
Pr
5.00 · 45.5%
In
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2402
eV/atom
形成能
-0.1919
eV/atom
校正后总能量
-45.8126
eV
原始总能量
-45.8126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
15.8258
总磁矩
1.1449
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

PrIn Ce

计算时间

2022-04-09 14:39:26.502045

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: agm003674155).

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 agm003674155
data_agm003674155
_cell_length_a     6.00921
_cell_length_b     9.73129
_cell_length_c     6.65104
_cell_angle_alpha  109.66108
_cell_angle_beta   90.00000
_cell_angle_gamma  107.98435
_cell_volume       346.01431
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.68539 0.37078 0.18862 1.00000
  Pr2 Pr 0.62848 0.25696 0.63308 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.37152 0.74304 0.36692 1.00000
  Pr5 Pr 0.31461 0.62922 0.81138 1.00000
  In1 In 0.83533 0.67066 0.06591 1.00000
  In2 In 0.83559 0.67118 0.60448 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.16441 0.32882 0.39552 1.00000
  In5 In 0.16467 0.32934 0.93409 1.00000
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