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Ac(Pu3Ir2)2

Alexandria ALEX

Alex-ID: agm003662291 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ac(Pu3Ir2)2
Alex-ID
agm003662291
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
291.91
ų
晶胞参数 a
7.3909
Å
晶胞参数 b
7.3909
Å
晶胞参数 c
7.3909
Å
α 角
92.75
°
β 角
118.43
°
γ 角
118.43
°

组成

元素组成（原子分数）
组成信息
化学式
Ac(Pu3Ir2)2
Ac
1.00 · 9.1%
Pu
6.00 · 54.5%
Ir
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1721
eV/atom
形成能
-0.2640
eV/atom
校正后总能量
-128.4482
eV
原始总能量
-128.4482
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
41.0826
总磁矩
32.7245
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Pu5Ir3 Ac2Ir Pu

计算时间

2022-04-08 12:32:20.357172

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: agm003662291).

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 agm003662291
data_agm003662291
_cell_length_a     7.39087
_cell_length_b     7.39087
_cell_length_c     7.39087
_cell_angle_alpha  92.75001
_cell_angle_beta   118.42519
_cell_angle_gamma  118.42519
_cell_volume       291.90861
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 1.00000 0.82562 0.51682 1.00000
  Pu2 Pu 1.00000 0.51682 0.82562 1.00000
  Pu3 Pu 0.69120 0.17438 0.17438 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Pu5 Pu 0.30880 0.48318 0.48318 1.00000
  Pu6 Pu 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.18608 0.62490 1.00000
  Ir2 Ir 0.56118 0.37510 0.37510 1.00000
  Ir3 Ir 0.00000 0.62490 0.18608 1.00000
  Ir4 Ir 0.43882 0.81392 0.81392 1.00000
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