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PuTl15Hg4

Alexandria ALEX

Alex-ID: agm006038752 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PuTl15Hg4
Alex-ID
agm006038752
元素数
3
位点数
20
空间群
P4/mmm (#123)
晶系
tetragonal
体积
579.60
ų
晶胞参数 a
4.8749
Å
晶胞参数 b
4.8749
Å
晶胞参数 c
24.3895
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
PuTl15Hg4
Pu
1.00 · 5.0%
Tl
15.00 · 75.0%
Hg
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
0.0389
eV/atom
校正后总能量
-50.4911
eV
原始总能量
-50.4911
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
22.9724
总磁矩
6.3534
μB

其他信息

原型 ID

AB4C15_2_spg123

分解产物

Tl4Hg3 Tl PuHg2

计算时间

2023-08-15 06:35:58.225100

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: agm006038752).

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 agm006038752
data_agm006038752
_cell_length_a     4.87487
_cell_length_b     4.87487
_cell_length_c     24.38946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.59869
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.19651 1.00000
  Tl3 Tl 0.50000 0.50000 0.39911 1.00000
  Tl4 Tl 0.50000 0.50000 0.60089 1.00000
  Tl5 Tl 0.50000 0.50000 0.80349 1.00000
  Tl6 Tl 0.50000 0.00000 0.09774 1.00000
  Tl7 Tl 0.50000 0.00000 0.29674 1.00000
  Tl8 Tl 0.50000 0.00000 0.50000 1.00000
  Tl9 Tl 0.50000 0.00000 0.70326 1.00000
  Tl10 Tl 0.50000 0.00000 0.90226 1.00000
  Tl11 Tl 0.00000 0.50000 0.09774 1.00000
  Tl12 Tl 0.00000 0.50000 0.29674 1.00000
  Tl13 Tl 0.00000 0.50000 0.50000 1.00000
  Tl14 Tl 0.00000 0.50000 0.70326 1.00000
  Tl15 Tl 0.00000 0.50000 0.90226 1.00000
  Hg1 Hg 0.00000 0.00000 0.19355 1.00000
  Hg2 Hg 0.00000 0.00000 0.39860 1.00000
  Hg3 Hg 0.00000 0.00000 0.60140 1.00000
  Hg4 Hg 0.00000 0.00000 0.80645 1.00000
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