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Pu3(CdSb2)2

Alexandria ALEX

Alex-ID: agm005687345 · 空间群: C2/m (#12)

基础信息

化学式
Pu3(CdSb2)2
Alex-ID
agm005687345
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
244.59
ų
晶胞参数 a
4.6125
Å
晶胞参数 b
7.2188
Å
晶胞参数 c
8.2527
Å
α 角
111.10
°
β 角
106.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3(CdSb2)2
Pu
3.00 · 33.3%
Cd
2.00 · 22.2%
Sb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.4207
eV/atom
校正后总能量
-65.1192
eV
原始总能量
-65.1191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
31.0970
总磁矩
16.9172
μB

其他信息

原型 ID

A2B3C4_37_spg12

分解产物

PuCdSb2 Pu4Sb3 Cd

计算时间

2023-06-26 23:09:06.402622

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: agm005687345).

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 agm005687345
data_agm005687345
_cell_length_a     4.61253
_cell_length_b     7.21877
_cell_length_c     8.25275
_cell_angle_alpha  111.10394
_cell_angle_beta   106.22253
_cell_angle_gamma  90.00394
_cell_volume       244.59324
_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 0.12156 0.60732 0.24317 1.00000
  Pu2 Pu 0.87844 0.39268 0.75683 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.66859 0.00354 0.33738 1.00000
  Cd2 Cd 0.33141 0.99646 0.66262 1.00000
  Sb1 Sb 0.48458 0.70242 0.96912 1.00000
  Sb2 Sb 0.21926 0.26877 0.43863 1.00000
  Sb3 Sb 0.51542 0.29758 0.03088 1.00000
  Sb4 Sb 0.78074 0.73123 0.56137 1.00000
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