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Pu2Zn3Ir

Alexandria ALEX

Alex-ID: agm005697331 · 空间群: R-3m (#166)

基础信息

化学式
Pu2Zn3Ir
Alex-ID
agm005697331
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
110.47
ų
晶胞参数 a
5.2928
Å
晶胞参数 b
5.2928
Å
晶胞参数 c
5.4812
Å
α 角
90.06
°
β 角
119.06
°
γ 角
119.73
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Zn3Ir
Pu
2.00 · 33.3%
Zn
3.00 · 50.0%
Ir
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0586
eV/atom
形成能
-0.2722
eV/atom
校正后总能量
-42.9928
eV
原始总能量
-42.9928
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
16.5934
总磁矩
11.0152
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

Pu2Zn3Ir

计算时间

2023-08-25 11:09:44.247599

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: agm005697331).

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 agm005697331
data_agm005697331
_cell_length_a     5.29277
_cell_length_b     5.29277
_cell_length_c     5.48116
_cell_angle_alpha  90.06189
_cell_angle_beta   119.05955
_cell_angle_gamma  119.72742
_cell_volume       110.47468
_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 0.73979 0.36994 0.10974 1.00000
  Pu2 Pu 0.26021 0.63006 0.89026 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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