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Pu6Tl2O

Alexandria ALEX

Alex-ID: agm005776775 · 空间群: P2_1/c (#14)

基础信息

化学式
Pu6Tl2O
Alex-ID
agm005776775
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
418.71
ų
晶胞参数 a
6.5982
Å
晶胞参数 b
6.5578
Å
晶胞参数 c
9.6802
Å
α 角
90.00
°
β 角
88.47
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu6Tl2O
Pu
12.00 · 66.7%
Tl
4.00 · 22.2%
O
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2441
eV/atom
形成能
-0.4090
eV/atom
校正后总能量
-198.7263
eV
原始总能量
-197.3218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
75.6973
总磁矩
-21.9564
μB

其他信息

原型 ID

AB2C6_1036_spg14

分解产物

PuTl Pu2O3 Pu

计算时间

2023-07-09 15:53:44.453715

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: agm005776775).

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 agm005776775
data_agm005776775
_cell_length_a     6.59824
_cell_length_b     6.55781
_cell_length_c     9.68022
_cell_angle_alpha  90.00000
_cell_angle_beta   88.46877
_cell_angle_gamma  90.00000
_cell_volume       418.71408
_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 0.04051 0.96392 0.25622 1.00000
  Pu2 Pu 0.70398 0.70090 0.53083 1.00000
  Pu3 Pu 0.74921 0.74042 0.99450 1.00000
  Pu4 Pu 0.75079 0.24042 0.50550 1.00000
  Pu5 Pu 0.79602 0.20090 0.96917 1.00000
  Pu6 Pu 0.45949 0.46392 0.24378 1.00000
  Pu7 Pu 0.95949 0.03608 0.74378 1.00000
  Pu8 Pu 0.29602 0.29910 0.46917 1.00000
  Pu9 Pu 0.25079 0.25958 0.00550 1.00000
  Pu10 Pu 0.24921 0.75958 0.49450 1.00000
  Pu11 Pu 0.20398 0.79910 0.03083 1.00000
  Pu12 Pu 0.54051 0.53608 0.75622 1.00000
  Tl1 Tl 0.03867 0.52149 0.75153 1.00000
  Tl2 Tl 0.46133 0.02149 0.74847 1.00000
  Tl3 Tl 0.53867 0.97851 0.25153 1.00000
  Tl4 Tl 0.96133 0.47851 0.24847 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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