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Pu2Mn3Al

Alexandria ALEX

Alex-ID: agm042964792 · 空间群: R-3m (#166)

基础信息

化学式
Pu2Mn3Al
Alex-ID
agm042964792
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
101.27
ų
晶胞参数 a
5.0288
Å
晶胞参数 b
5.0288
Å
晶胞参数 c
5.0288
Å
α 角
65.82
°
β 角
65.82
°
γ 角
65.82
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Mn3Al
Pu
2.00 · 33.3%
Mn
3.00 · 50.0%
Al
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-0.0826
eV/atom
校正后总能量
-60.4139
eV
原始总能量
-60.4139
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
11.4341
总磁矩
-3.3881
μB

其他信息

原型 ID

AB2C3_1900_spg8

分解产物

Mn24Al5 Mn2Al Pu

计算时间

2025-04-15 03:57:01

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: agm042964792).

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 agm042964792
data_agm042964792
_cell_length_a     5.02880
_cell_length_b     5.02880
_cell_length_c     5.02880
_cell_angle_alpha  65.81838
_cell_angle_beta   65.81838
_cell_angle_gamma  65.81838
_cell_volume       101.26648
_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 0.12937 0.12937 0.12937 1.00000
  Pu2 Pu 0.87063 0.87063 0.87063 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
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