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Ce2PuTl

Alexandria ALEX

Alex-ID: agm005685802 · 空间群: P-1 (#2)

基础信息

化学式
Ce2PuTl
Alex-ID
agm005685802
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
203.72
ų
晶胞参数 a
3.7081
Å
晶胞参数 b
7.1722
Å
晶胞参数 c
7.8357
Å
α 角
80.62
°
β 角
88.82
°
γ 角
82.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2PuTl
Ce
4.00 · 50.0%
Pu
2.00 · 25.0%
Tl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2411
eV/atom
形成能
0.0008
eV/atom
校正后总能量
-57.1254
eV
原始总能量
-57.1254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
15.7969
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9082_spg2

分解产物

Ce6PuTl2 CeTl3 Pu

计算时间

2023-07-11 23:10:24.054194

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: agm005685802).

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 agm005685802
data_agm005685802
_cell_length_a     3.70808
_cell_length_b     7.17218
_cell_length_c     7.83566
_cell_angle_alpha  80.62337
_cell_angle_beta   88.81715
_cell_angle_gamma  82.24509
_cell_volume       203.72463
_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
  Ce1 Ce 0.19082 0.67573 0.06185 1.00000
  Ce2 Ce 0.68540 0.92211 0.35413 1.00000
  Ce3 Ce 0.80918 0.32427 0.93815 1.00000
  Ce4 Ce 0.31460 0.07789 0.64587 1.00000
  Pu1 Pu 0.62506 0.89241 0.91621 1.00000
  Pu2 Pu 0.37494 0.10759 0.08379 1.00000
  Tl1 Tl 0.76164 0.37742 0.35600 1.00000
  Tl2 Tl 0.23836 0.62258 0.64400 1.00000
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