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Pu2MgCu2

Alexandria ALEX

Alex-ID: agm002161663 · 空间群: P4/mbm (#127)

基础信息

化学式
Pu2MgCu2
Alex-ID
agm002161663
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
214.57
ų
晶胞参数 a
4.4149
Å
晶胞参数 b
6.9714
Å
晶胞参数 c
6.9714
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2MgCu2
Mg
2.00 · 20.0%
Cu
4.00 · 40.0%
Pu
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1640
eV/atom
形成能
0.1025
eV/atom
校正后总能量
-76.1319
eV
原始总能量
-76.1319
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
36.3223
总磁矩
24.3754
μB

其他信息

原型 ID

AB2C2_191_spg127

分解产物

MgCu2 Pu

计算时间

2023-03-26 05:51:27.041925

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: agm002161663).

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 agm002161663
data_agm002161663
_cell_length_a     4.41492
_cell_length_b     6.97142
_cell_length_c     6.97142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.56839
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.87321 0.37321 1.00000
  Cu2 Cu 0.00000 0.62679 0.87321 1.00000
  Cu3 Cu 0.00000 0.12679 0.62679 1.00000
  Cu4 Cu 0.00000 0.37321 0.12679 1.00000
  Pu1 Pu 0.50000 0.33161 0.83161 1.00000
  Pu2 Pu 0.50000 0.16839 0.33161 1.00000
  Pu3 Pu 0.50000 0.83161 0.66839 1.00000
  Pu4 Pu 0.50000 0.66839 0.16839 1.00000
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