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CePuIr2

Alexandria ALEX

Alex-ID: agm005689683 · 空间群: P2/c (#13)

基础信息

化学式
CePuIr2
Alex-ID
agm005689683
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
346.37
ų
晶胞参数 a
5.6022
Å
晶胞参数 b
5.6194
Å
晶胞参数 c
11.3642
Å
α 角
90.00
°
β 角
104.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePuIr2
Ce
4.00 · 25.0%
Pu
4.00 · 25.0%
Ir
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0136
eV/atom
形成能
-0.6488
eV/atom
校正后总能量
-162.3312
eV
原始总能量
-162.3312
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
37.7129
总磁矩
20.4406
μB

其他信息

原型 ID

ABC2_7718_spg13

分解产物

PuIr CeIr

计算时间

2023-07-11 22:22:53.035095

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: agm005689683).

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 agm005689683
data_agm005689683
_cell_length_a     5.60223
_cell_length_b     5.61940
_cell_length_c     11.36424
_cell_angle_alpha  90.00000
_cell_angle_beta   104.49357
_cell_angle_gamma  90.00000
_cell_volume       346.37417
_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 0.55516 0.87448 0.35990 1.00000
  Ce2 Ce 0.44484 0.12552 0.64010 1.00000
  Ce3 Ce 0.94484 0.87448 0.14010 1.00000
  Ce4 Ce 0.05516 0.12552 0.85990 1.00000
  Pu1 Pu 0.94428 0.62620 0.63942 1.00000
  Pu2 Pu 0.05572 0.37380 0.36058 1.00000
  Pu3 Pu 0.55572 0.62620 0.86058 1.00000
  Pu4 Pu 0.44428 0.37380 0.13942 1.00000
  Ir1 Ir 0.92249 0.37572 0.09520 1.00000
  Ir2 Ir 0.07751 0.62428 0.90480 1.00000
  Ir3 Ir 0.57751 0.37572 0.40480 1.00000
  Ir4 Ir 0.42249 0.62428 0.59520 1.00000
  Ir5 Ir 0.57751 0.12568 0.90574 1.00000
  Ir6 Ir 0.42249 0.87432 0.09426 1.00000
  Ir7 Ir 0.92249 0.12568 0.59426 1.00000
  Ir8 Ir 0.07751 0.87432 0.40574 1.00000
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