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Ce5PuSn6

Alexandria ALEX

Alex-ID: agm006089321 · 空间群: Immm (#71)

基础信息

化学式
Ce5PuSn6
Alex-ID
agm006089321
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
325.96
ų
晶胞参数 a
4.8936
Å
晶胞参数 b
9.1242
Å
晶胞参数 c
8.9495
Å
α 角
120.65
°
β 角
105.87
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5PuSn6
Sn
6.00 · 50.0%
Ce
5.00 · 41.7%
Pu
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0170
eV/atom
形成能
-0.5577
eV/atom
校正后总能量
-74.7112
eV
原始总能量
-74.7112
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
33.0502
总磁矩
-5.7260
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

CePuSn2 Ce2Sn3 Ce5Sn4

计算时间

2023-09-08 14:54:01.149421

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: agm006089321).

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 agm006089321
data_agm006089321
_cell_length_a     4.89363
_cell_length_b     9.12418
_cell_length_c     8.94953
_cell_angle_alpha  120.64775
_cell_angle_beta   105.86690
_cell_angle_gamma  89.99975
_cell_volume       325.96102
_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
  Sn1 Sn 0.16779 0.41908 0.33561 1.00000
  Sn2 Sn 0.16782 0.91653 0.33561 1.00000
  Sn3 Sn 0.49998 0.25291 0.00000 1.00000
  Sn4 Sn 0.50002 0.74709 1.00000 1.00000
  Sn5 Sn 0.83218 0.08347 0.66439 1.00000
  Sn6 Sn 0.83221 0.58092 0.66439 1.00000
  Ce1 Ce 0.34286 0.84286 0.68572 1.00000
  Ce2 Ce 0.66721 0.66721 0.33441 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.33279 0.33279 0.66559 1.00000
  Ce5 Ce 0.65714 0.15714 0.31428 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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