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PuTl3Sb5

Alexandria ALEX

Alex-ID: agm072486599 · 空间群: R3m (#160)

基础信息

化学式
PuTl3Sb5
Alex-ID
agm072486599
元素数
3
位点数
9
空间群
R3m (#160)
晶系
trigonal
体积
286.79
ų
晶胞参数 a
5.5107
Å
晶胞参数 b
5.5100
Å
晶胞参数 c
12.5990
Å
α 角
64.35
°
β 角
115.69
°
γ 角
120.03
°

组成

元素组成(原子分数)
组成信息
化学式
PuTl3Sb5
Pu
1.00 · 11.1%
Tl
3.00 · 33.3%
Sb
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1109
eV/atom
形成能
-0.0753
eV/atom
校正后总能量
-42.7200
eV
原始总能量
-42.7200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0092
eV
费米能级态密度
14.0681
总磁矩
6.1281
μB

其他信息

原型 ID

AB3C5_1240_spg1

分解产物

Tl2Sb Sb PuSb2

计算时间

2024-09-25 23:05:21.976828

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: agm072486599).

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 agm072486599
data_agm072486599
_cell_length_a     5.51074
_cell_length_b     5.50996
_cell_length_c     12.59905
_cell_angle_alpha  64.34905
_cell_angle_beta   115.68961
_cell_angle_gamma  120.03480
_cell_volume       286.79437
_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 0.60014 0.95506 0.01035 1.00000
  Tl1 Tl 0.40001 0.15495 0.70953 1.00000
  Tl2 Tl 0.59370 0.96267 0.50399 1.00000
  Tl3 Tl 0.80698 0.74908 0.32301 1.00000
  Sb1 Sb 0.20513 0.35133 0.42136 1.00000
  Sb2 Sb 0.36027 0.19549 0.15182 1.00000
  Sb3 Sb 0.83253 0.72236 0.85814 1.00000
  Sb4 Sb 0.01531 0.54001 0.13364 1.00000
  Sb5 Sb 0.18586 0.36904 0.88820 1.00000
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