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Pu2CoIr

Alexandria ALEX

Alex-ID: agm005708647 · 空间群: Ibam (#72)

基础信息

化学式
Pu2CoIr
Alex-ID
agm005708647
元素数
3
位点数
8
空间群
Ibam (#72)
晶系
orthorhombic
体积
152.55
ų
晶胞参数 a
5.9837
Å
晶胞参数 b
5.8667
Å
晶胞参数 c
5.8713
Å
α 角
75.07
°
β 角
59.36
°
γ 角
59.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2CoIr
Pu
4.00 · 50.0%
Co
2.00 · 25.0%
Ir
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1551
eV/atom
形成能
-0.1737
eV/atom
校正后总能量
-90.6869
eV
原始总能量
-90.6869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
23.4360
总磁矩
19.0643
μB

其他信息

原型 ID

ABC2_8870_spg74

分解产物

Pu2Co3Ir Pu5Ir3 PuCo2

计算时间

2023-07-12 01:01:48.370065

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: agm005708647).

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 agm005708647
data_agm005708647
_cell_length_a     5.98365
_cell_length_b     5.86672
_cell_length_c     5.87127
_cell_angle_alpha  75.07241
_cell_angle_beta   59.36476
_cell_angle_gamma  59.33848
_cell_volume       152.54695
_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
  Pu1 Pu 0.22567 0.22629 0.27311 1.00000
  Pu2 Pu 0.77433 0.77371 0.72689 1.00000
  Pu3 Pu 0.27494 0.72629 0.77311 1.00000
  Pu4 Pu 0.72506 0.27371 0.22689 1.00000
  Co1 Co 0.75059 0.25000 0.75000 1.00000
  Co2 Co 0.24941 0.75000 0.25000 1.00000
  Ir1 Ir 0.75036 0.75000 0.25000 1.00000
  Ir2 Ir 0.24964 0.25000 0.75000 1.00000
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