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Pu3Ga2Hg

Alexandria ALEX

Alex-ID: agm040843418 · 空间群: Cmmm (#65)

基础信息

化学式
Pu3Ga2Hg
Alex-ID
agm040843418
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
271.70
ų
晶胞参数 a
7.0305
Å
晶胞参数 b
7.0305
Å
晶胞参数 c
9.1824
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.23
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3Ga2Hg
Pu
6.00 · 50.0%
Ga
4.00 · 33.3%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0296
eV/atom
形成能
-0.2260
eV/atom
校正后总能量
-101.5426
eV
原始总能量
-101.5426
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
31.8888
总磁矩
33.7113
μB

其他信息

原型 ID

AB2C3_2512_spg10

分解产物

PuGa Pu PuHg2

计算时间

2025-04-14 01:22:13

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: agm040843418).

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 agm040843418
data_agm040843418
_cell_length_a     7.03050
_cell_length_b     7.03050
_cell_length_c     9.18244
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22860
_cell_volume       271.69683
_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 0.33479 0.66521 0.23844 1.00000
  Pu2 Pu 0.00000 0.00000 0.76054 1.00000
  Pu3 Pu 0.66521 0.33479 0.76156 1.00000
  Pu4 Pu 0.33479 0.66521 0.76156 1.00000
  Pu5 Pu 0.66521 0.33479 0.23844 1.00000
  Pu6 Pu 0.00000 0.00000 0.23946 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.83278 0.16722 0.00000 1.00000
  Ga4 Ga 0.16722 0.83278 0.00000 1.00000
  Hg1 Hg 0.83714 0.16286 0.50000 1.00000
  Hg2 Hg 0.16286 0.83714 0.50000 1.00000
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