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Ce2Pu2Hg5

Alexandria ALEX

Alex-ID: agm012229317 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Pu2Hg5
Alex-ID
agm012229317
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
237.62
ų
晶胞参数 a
8.2618
Å
晶胞参数 b
8.2618
Å
晶胞参数 c
8.7551
Å
α 角
82.66
°
β 角
82.66
°
γ 角
23.64
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Pu2Hg5
Ce
2.00 · 22.2%
Pu
2.00 · 22.2%
Hg
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
-0.0740
eV/atom
校正后总能量
-43.0020
eV
原始总能量
-43.0020
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
18.7324
总磁矩
14.1927
μB

其他信息

原型 ID

A2B2C5_248_spg12

分解产物

Ce2PuHg6 CeHg2 Pu

计算时间

2024-06-03 18:13:26.958353

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: agm012229317).

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 agm012229317
data_agm012229317
_cell_length_a     8.26180
_cell_length_b     8.26180
_cell_length_c     8.75512
_cell_angle_alpha  82.66336
_cell_angle_beta   82.66336
_cell_angle_gamma  23.64382
_cell_volume       237.61913
_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
  Ce1 Ce 0.65817 0.65817 0.62555 1.00000
  Ce2 Ce 0.34183 0.34183 0.37445 1.00000
  Pu1 Pu 0.49797 0.49797 0.18933 1.00000
  Pu2 Pu 0.50203 0.50203 0.81067 1.00000
  Hg1 Hg 0.14237 0.14237 0.96360 1.00000
  Hg2 Hg 0.85763 0.85763 0.03640 1.00000
  Hg3 Hg 0.68853 0.68853 0.24952 1.00000
  Hg4 Hg 0.31147 0.31147 0.75048 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
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