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Pu3Co9Sn2

Alexandria ALEX

Alex-ID: agm012240221 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pu3Co9Sn2
Alex-ID
agm012240221
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
222.13
ų
晶胞参数 a
8.0781
Å
晶胞参数 b
8.0781
Å
晶胞参数 c
8.0781
Å
α 角
153.33
°
β 角
107.55
°
γ 角
78.74
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3Co9Sn2
Pu
3.00 · 21.4%
Co
9.00 · 64.3%
Sn
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1677
eV/atom
形成能
0.0192
eV/atom
校正后总能量
-114.8469
eV
原始总能量
-114.8469
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
33.1095
总磁矩
3.9567
μB

其他信息

原型 ID

A2B3C9_15_spg71

分解产物

Pu2Co17 PuCoSn PuCo3

计算时间

2024-06-24 11:20:48.533630

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: agm012240221).

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 agm012240221
data_agm012240221
_cell_length_a     8.07808
_cell_length_b     8.07808
_cell_length_c     8.07808
_cell_angle_alpha  153.33496
_cell_angle_beta   107.55294
_cell_angle_gamma  78.74170
_cell_volume       222.12604
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.70570 0.70570 0.00000 1.00000
  Pu3 Pu 0.29430 0.29430 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.27534 0.65523 0.62011 1.00000
  Co3 Co 0.72466 0.34477 0.37989 1.00000
  Co4 Co 0.03512 0.65523 0.37989 1.00000
  Co5 Co 0.96488 0.34477 0.62011 1.00000
  Co6 Co 0.55344 0.82987 0.72357 1.00000
  Co7 Co 0.44656 0.17013 0.27643 1.00000
  Co8 Co 0.10630 0.82987 0.27643 1.00000
  Co9 Co 0.89370 0.17013 0.72357 1.00000
  Sn1 Sn 0.30291 0.50000 0.80291 1.00000
  Sn2 Sn 0.69709 0.50000 0.19709 1.00000
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