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Pu5Hg2Se

Alexandria ALEX

Alex-ID: agm012280910 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Pu5Hg2Se
Alex-ID
agm012280910
元素数
3
位点数
32
空间群
Pbam (#55)
晶系
orthorhombic
体积
816.17
ų
晶胞参数 a
6.2104
Å
晶胞参数 b
10.1370
Å
晶胞参数 c
12.9646
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pu5Hg2Se
Pu
20.00 · 62.5%
Hg
8.00 · 25.0%
Se
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.2194
eV/atom
形成能
-0.2151
eV/atom
校正后总能量
-310.3722
eV
原始总能量
-310.3722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
153.8194
总磁矩
74.0995
μB

其他信息

原型 ID

AB2C5_390_spg14

分解产物

PuHg2 Pu PuSe

计算时间

2024-07-15 00:21:20.099716

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: agm012280910).

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 agm012280910
data_agm012280910
_cell_length_a     6.21036
_cell_length_b     10.13697
_cell_length_c     12.96455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       816.17288
_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 0.71604 0.00000 1.00000
  Pu2 Pu 0.50000 0.28396 0.50000 1.00000
  Pu3 Pu 0.00000 0.28396 0.00000 1.00000
  Pu4 Pu 0.50000 0.71604 0.50000 1.00000
  Pu5 Pu 0.97334 0.50000 0.38237 1.00000
  Pu6 Pu 0.02666 0.50000 0.61763 1.00000
  Pu7 Pu 0.52666 0.50000 0.88237 1.00000
  Pu8 Pu 0.47334 0.50000 0.11763 1.00000
  Pu9 Pu 0.84046 0.00000 0.34612 1.00000
  Pu10 Pu 0.15954 0.00000 0.65388 1.00000
  Pu11 Pu 0.65954 0.00000 0.84612 1.00000
  Pu12 Pu 0.34046 0.00000 0.15388 1.00000
  Pu13 Pu 0.67918 0.73746 0.23721 1.00000
  Pu14 Pu 0.32082 0.73746 0.76279 1.00000
  Pu15 Pu 0.82082 0.26254 0.73721 1.00000
  Pu16 Pu 0.17918 0.26254 0.26279 1.00000
  Pu17 Pu 0.32082 0.26254 0.76279 1.00000
  Pu18 Pu 0.67918 0.26254 0.23721 1.00000
  Pu19 Pu 0.17918 0.73746 0.26279 1.00000
  Pu20 Pu 0.82082 0.73746 0.73721 1.00000
  Hg1 Hg 0.00000 0.77613 0.50000 1.00000
  Hg2 Hg 0.50000 0.22387 0.00000 1.00000
  Hg3 Hg 0.00000 0.22387 0.50000 1.00000
  Hg4 Hg 0.50000 0.77613 0.00000 1.00000
  Hg5 Hg 0.34820 0.00000 0.40378 1.00000
  Hg6 Hg 0.65180 0.00000 0.59622 1.00000
  Hg7 Hg 0.15180 0.00000 0.90378 1.00000
  Hg8 Hg 0.84820 0.00000 0.09622 1.00000
  Se1 Se 0.97027 0.50000 0.15317 1.00000
  Se2 Se 0.02973 0.50000 0.84683 1.00000
  Se3 Se 0.52973 0.50000 0.65317 1.00000
  Se4 Se 0.47027 0.50000 0.34683 1.00000
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