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Pu2Ti5Mn2

Alexandria ALEX

Alex-ID: agm009609136 · 空间群: P-3m1 (#164)

基础信息

化学式
Pu2Ti5Mn2
Alex-ID
agm009609136
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
147.02
ų
晶胞参数 a
4.4566
Å
晶胞参数 b
4.4566
Å
晶胞参数 c
8.5497
Å
α 角
89.99
°
β 角
89.99
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Ti5Mn2
Pu
2.00 · 22.2%
Ti
5.00 · 55.6%
Mn
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2135
eV/atom
形成能
0.0884
eV/atom
校正后总能量
-85.6819
eV
原始总能量
-85.6819
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
11.3385
总磁矩
5.7340
μB

其他信息

原型 ID

A2B2C5_87_spg164

分解产物

TiMn Ti3Mn Pu

计算时间

2024-03-11 14:00:52.710192

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: agm009609136).

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 agm009609136
data_agm009609136
_cell_length_a     4.45659
_cell_length_b     4.45659
_cell_length_c     8.54970
_cell_angle_alpha  89.98902
_cell_angle_beta   89.98902
_cell_angle_gamma  59.97773
_cell_volume       147.02448
_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 0.00031 0.00031 0.64065 1.00000
  Pu2 Pu 0.99969 0.99969 0.35935 1.00000
  Ti1 Ti 0.33353 0.33353 0.80164 1.00000
  Ti2 Ti 0.66647 0.66647 0.19836 1.00000
  Ti3 Ti 0.66664 0.66664 0.58158 1.00000
  Ti4 Ti 0.33336 0.33336 0.41842 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66674 0.66674 0.90649 1.00000
  Mn2 Mn 0.33326 0.33326 0.09351 1.00000
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