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Pu3(TlIn)2

Alexandria ALEX

Alex-ID: agm012188786 · 空间群: C2/m (#12)

基础信息

化学式
Pu3(TlIn)2
Alex-ID
agm012188786
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
187.35
ų
晶胞参数 a
5.7700
Å
晶胞参数 b
5.7700
Å
晶胞参数 c
7.8255
Å
α 角
79.63
°
β 角
79.63
°
γ 角
47.17
°

组成

元素组成(原子分数)
组成信息
化学式
Pu3(TlIn)2
Pu
3.00 · 42.9%
Tl
2.00 · 28.6%
In
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1265
eV/atom
形成能
0.0173
eV/atom
校正后总能量
-53.1468
eV
原始总能量
-53.1468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
29.8033
总磁矩
-5.9445
μB

其他信息

原型 ID

A2B2C3_95_spg12

分解产物

Pu3Tl2In PuTl3 PuIn

计算时间

2024-06-04 06:52:30.754018

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: agm012188786).

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 agm012188786
data_agm012188786
_cell_length_a     5.76998
_cell_length_b     5.76998
_cell_length_c     7.82547
_cell_angle_alpha  79.63438
_cell_angle_beta   79.63438
_cell_angle_gamma  47.17202
_cell_volume       187.35411
_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 0.37211 0.37211 0.93866 1.00000
  Pu2 Pu 0.62789 0.62789 0.06134 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.79583 0.79583 0.65530 1.00000
  Tl2 Tl 0.20417 0.20417 0.34470 1.00000
  In1 In 0.90529 0.90529 0.22767 1.00000
  In2 In 0.09471 0.09471 0.77233 1.00000
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