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Pu4U3Mn4

Alexandria ALEX

Alex-ID: agm009885656 · 空间群: C2/m (#12)

基础信息

化学式
Pu4U3Mn4
Alex-ID
agm009885656
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
186.51
ų
晶胞参数 a
15.2787
Å
晶胞参数 b
15.2787
Å
晶胞参数 c
2.7730
Å
α 角
92.50
°
β 角
92.50
°
γ 角
16.76
°

组成

元素组成(原子分数)
组成信息
化学式
Pu4U3Mn4
Pu
4.00 · 36.4%
U
3.00 · 27.3%
Mn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2097
eV/atom
形成能
0.1759
eV/atom
校正后总能量
-125.9356
eV
原始总能量
-125.9356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
20.3399
总磁矩
7.9728
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

UMn Pu Mn

计算时间

2024-03-07 08:22:32.554281

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: agm009885656).

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 agm009885656
data_agm009885656
_cell_length_a     15.27870
_cell_length_b     15.27870
_cell_length_c     2.77302
_cell_angle_alpha  92.50388
_cell_angle_beta   92.50388
_cell_angle_gamma  16.76271
_cell_volume       186.51366
_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 0.44571 0.44571 0.68638 1.00000
  Pu2 Pu 0.55429 0.55429 0.31362 1.00000
  Pu3 Pu 0.18767 0.18767 0.07822 1.00000
  Pu4 Pu 0.81233 0.81233 0.92178 1.00000
  U1 U 0.35782 0.35782 0.95661 1.00000
  U2 U 0.64218 0.64218 0.04339 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.90595 0.90595 0.37486 1.00000
  Mn2 Mn 0.73591 0.73591 0.69937 1.00000
  Mn3 Mn 0.26409 0.26409 0.30063 1.00000
  Mn4 Mn 0.09405 0.09405 0.62514 1.00000
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