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Ce5Pu2Ir5

Alexandria ALEX

Alex-ID: agm003374419 · 空间群: C2/m (#12)

基础信息

化学式
Ce5Pu2Ir5
Alex-ID
agm003374419
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
302.17
ų
晶胞参数 a
3.9616
Å
晶胞参数 b
6.9633
Å
晶胞参数 c
11.8598
Å
α 角
104.89
°
β 角
90.00
°
γ 角
106.53
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5Pu2Ir5
Ce
5.00 · 41.7%
Pu
2.00 · 16.7%
Ir
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1166
eV/atom
形成能
-0.5641
eV/atom
校正后总能量
-109.4073
eV
原始总能量
-109.4073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
33.0072
总磁矩
13.4184
μB

其他信息

原型 ID

A2B5C5_0_spg12

分解产物

Pu CeIr

计算时间

2022-02-08 18:54:58.699800

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: agm003374419).

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 agm003374419
data_agm003374419
_cell_length_a     3.96164
_cell_length_b     6.96326
_cell_length_c     11.85982
_cell_angle_alpha  104.89239
_cell_angle_beta   90.00000
_cell_angle_gamma  106.52700
_cell_volume       302.16669
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.65517 0.31034 0.05200 1.00000
  Ce3 Ce 0.73635 0.47270 0.35285 1.00000
  Ce4 Ce 0.26365 0.52730 0.64715 1.00000
  Ce5 Ce 0.34483 0.68966 0.94800 1.00000
  Pu1 Pu 0.04255 0.08509 0.78324 1.00000
  Pu2 Pu 0.95745 0.91491 0.21676 1.00000
  Ir1 Ir 0.11590 0.23180 0.42717 1.00000
  Ir2 Ir 0.69695 0.39389 0.81250 1.00000
  Ir3 Ir 0.30305 0.60611 0.18750 1.00000
  Ir4 Ir 0.88410 0.76820 0.57283 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
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