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Pu2Tl2Cl7

Alexandria ALEX

Alex-ID: agm005570050 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Pu2Tl2Cl7
Alex-ID
agm005570050
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
344.20
ų
晶胞参数 a
7.3599
Å
晶胞参数 b
6.8850
Å
晶胞参数 c
6.8850
Å
α 角
80.60
°
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
Pu2Tl2Cl7
Pu
2.00 · 18.2%
Tl
2.00 · 18.2%
Cl
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0153
eV/atom
形成能
-1.9738
eV/atom
校正后总能量
-63.8857
eV
原始总能量
-63.8857
eV

电子结构

间接带隙
0.0040
eV
直接带隙
0.0198
eV
费米能级态密度
23.5019
总磁矩
11.0000
μB

其他信息

原型 ID

A2B2C7_244_spg65

分解产物

PuTl2Cl5 Pu2TlCl6 Tl

计算时间

2023-06-06 10:36:36.976350

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: agm005570050).

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 agm005570050
data_agm005570050
_cell_length_a     7.35995
_cell_length_b     6.88503
_cell_length_c     6.88502
_cell_angle_alpha  80.59866
_cell_angle_beta   90.00305
_cell_angle_gamma  90.00326
_cell_volume       344.20182
_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 0.00005 0.72343 0.72343 1.00000
  Pu2 Pu 0.99995 0.27657 0.27657 1.00000
  Tl1 Tl 0.50000 0.77246 0.22754 1.00000
  Tl2 Tl 0.50000 0.22754 0.77246 1.00000
  Cl1 Cl 0.23882 0.99991 0.49981 1.00000
  Cl2 Cl 0.76118 0.50019 0.00010 1.00000
  Cl3 Cl 0.76118 0.00009 0.50019 1.00000
  Cl4 Cl 0.23882 0.49981 0.99990 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.77026 0.50007 0.50007 1.00000
  Cl7 Cl 0.22974 0.49993 0.49993 1.00000
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