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PuTaTl2O6

Alexandria ALEX

Alex-ID: agm004935451 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
PuTaTl2O6
Alex-ID
agm004935451
元素数
4
位点数
20
空间群
Fm-3m (#225)
晶系
cubic
体积
297.65
ų
晶胞参数 a
5.9477
Å
晶胞参数 b
5.9477
Å
晶胞参数 c
8.4141
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
PuTaTl2O6
Pu
2.00 · 10.0%
Ta
2.00 · 10.0%
Tl
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0970
eV/atom
形成能
-2.5645
eV/atom
校正后总能量
-172.6236
eV
原始总能量
-164.1961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
15.7516
总磁矩
6.0272
μB

其他信息

原型 ID

ABC2D6_260_spg225

分解产物

PuTl2O4 TaTlO3 PuO2

计算时间

2022-07-31 09:23:56.261070

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: agm004935451).

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 agm004935451
data_agm004935451
_cell_length_a     5.94774
_cell_length_b     5.94770
_cell_length_c     8.41409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.65140
_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 0.74992 0.50000 1.00000
  Pu2 Pu 0.50000 0.25008 0.00000 1.00000
  Ta1 Ta 0.50000 0.24991 0.50000 1.00000
  Ta2 Ta 0.00000 0.75009 0.00000 1.00000
  Tl1 Tl 0.50000 0.74995 0.25000 1.00000
  Tl2 Tl 0.00000 0.25005 0.75000 1.00000
  Tl3 Tl 0.50000 0.74995 0.75000 1.00000
  Tl4 Tl 0.00000 0.25005 0.25000 1.00000
  O1 O 0.50000 0.24989 0.25959 1.00000
  O2 O 0.50000 0.24989 0.74041 1.00000
  O3 O 0.00000 0.75011 0.24041 1.00000
  O4 O 0.00000 0.75011 0.75959 1.00000
  O5 O 0.25934 0.00916 0.50000 1.00000
  O6 O 0.74066 0.00916 0.50000 1.00000
  O7 O 0.25931 0.49052 0.50000 1.00000
  O8 O 0.74069 0.49052 0.50000 1.00000
  O9 O 0.75931 0.50948 0.00000 1.00000
  O10 O 0.24069 0.50948 0.00000 1.00000
  O11 O 0.24066 0.99084 0.00000 1.00000
  O12 O 0.75934 0.99084 0.00000 1.00000
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