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Pu5TcGe5

Alexandria ALEX

Alex-ID: agm003672541 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pu5TcGe5
Alex-ID
agm003672541
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
229.36
ų
晶胞参数 a
5.1581
Å
晶胞参数 b
10.3351
Å
晶胞参数 c
5.4140
Å
α 角
123.60
°
β 角
90.00
°
γ 角
104.45
°

组成

元素组成（原子分数）
组成信息
化学式
Pu5TcGe5
Pu
5.00 · 45.5%
Tc
1.00 · 9.1%
Ge
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2328
eV/atom
形成能
-0.1921
eV/atom
校正后总能量
-107.2251
eV
原始总能量
-107.2251
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
31.1953
总磁矩
4.1486
μB

其他信息

原型 ID

AB5C5_32_spg12

分解产物

Pu4Tc7Ge6 Pu4TcGe3 PuGe

计算时间

2022-04-09 16:30:43.535869

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: agm003672541).

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 agm003672541
data_agm003672541
_cell_length_a     5.15811
_cell_length_b     10.33506
_cell_length_c     5.41397
_cell_angle_alpha  123.59562
_cell_angle_beta   90.00000
_cell_angle_gamma  104.45055
_cell_volume       229.36412
_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 0.67531 0.35063 0.18973 1.00000
  Pu2 Pu 0.62691 0.25382 0.62974 1.00000
  Pu3 Pu 0.00000 0.00000 0.50000 1.00000
  Pu4 Pu 0.37309 0.74618 0.37026 1.00000
  Pu5 Pu 0.32469 0.64937 0.81027 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.80649 0.61298 0.02241 1.00000
  Ge2 Ge 0.85013 0.70027 0.58934 1.00000
  Ge3 Ge 0.50000 0.00000 0.00000 1.00000
  Ge4 Ge 0.14987 0.29973 0.41066 1.00000
  Ge5 Ge 0.19351 0.38702 0.97759 1.00000
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