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Ac2Pu12Ir7

Alexandria ALEX

Alex-ID: agm005668680 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ac2Pu12Ir7
Alex-ID
agm005668680
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
521.90
ų
晶胞参数 a
11.6128
Å
晶胞参数 b
11.6128
Å
晶胞参数 c
4.4687
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Pu12Ir7
Ac
2.00 · 9.5%
Pu
12.00 · 57.1%
Ir
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.3615
eV/atom
校正后总能量
-249.8189
eV
原始总能量
-249.8189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
72.7837
总磁矩
67.7310
μB

其他信息

原型 ID

A2B7C12_38_spg174

分解产物

Pu5Ir3 Ac2Ir Pu

计算时间

2023-06-24 12:41:49.487482

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: agm005668680).

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 agm005668680
data_agm005668680
_cell_length_a     11.61284
_cell_length_b     11.61284
_cell_length_c     4.46868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       521.89966
_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 0.50000 1.00000
  Ac2 Ac 0.66667 0.33333 0.00000 1.00000
  Pu1 Pu 0.87928 0.62005 0.50000 1.00000
  Pu2 Pu 0.74076 0.12072 0.50000 1.00000
  Pu3 Pu 0.37995 0.25924 0.50000 1.00000
  Pu4 Pu 0.23629 0.78433 0.50000 1.00000
  Pu5 Pu 0.54804 0.76371 0.50000 1.00000
  Pu6 Pu 0.21567 0.45196 0.50000 1.00000
  Pu7 Pu 0.05501 0.56461 0.00000 1.00000
  Pu8 Pu 0.50960 0.94499 0.00000 1.00000
  Pu9 Pu 0.43539 0.49040 0.00000 1.00000
  Pu10 Pu 0.74154 0.73252 0.00000 1.00000
  Pu11 Pu 0.99098 0.25846 0.00000 1.00000
  Pu12 Pu 0.26748 0.00902 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.00846 0.78868 0.00000 1.00000
  Ir3 Ir 0.78022 0.99154 0.00000 1.00000
  Ir4 Ir 0.21132 0.21978 0.00000 1.00000
  Ir5 Ir 0.60477 0.53376 0.50000 1.00000
  Ir6 Ir 0.92898 0.39523 0.50000 1.00000
  Ir7 Ir 0.46624 0.07102 0.50000 1.00000
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