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PuTl2Zn3F12

Alexandria ALEX

Alex-ID: agm004497597 · 空间群: R-3m (#166)

基础信息

化学式
PuTl2Zn3F12
Alex-ID
agm004497597
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
277.49
ų
晶胞参数 a
7.0313
Å
晶胞参数 b
7.0313
Å
晶胞参数 c
7.0313
Å
α 角
65.95
°
β 角
65.95
°
γ 角
65.95
°

组成

元素组成(原子分数)
组成信息
化学式
PuTl2Zn3F12
Pu
1.00 · 5.6%
Tl
2.00 · 11.1%
Zn
3.00 · 16.7%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0781
eV/atom
形成能
-2.7701
eV/atom
校正后总能量
-89.8072
eV
原始总能量
-89.8072
eV

电子结构

间接带隙
0.4364
eV
直接带隙
0.4556
eV
费米能级态密度
0.2977
总磁矩
3.9999
μB

其他信息

原型 ID

AB2C3D12_102_spg166

分解产物

PuTl2F6 ZnF2

计算时间

2022-06-20 02:51:14.240640

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: agm004497597).

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 agm004497597
data_agm004497597
_cell_length_a     7.03135
_cell_length_b     7.03135
_cell_length_c     7.03135
_cell_angle_alpha  65.95301
_cell_angle_beta   65.95301
_cell_angle_gamma  65.95301
_cell_volume       277.49110
_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 0.00000 0.00000 1.00000
  Tl1 Tl 0.61039 0.61039 0.61039 1.00000
  Tl2 Tl 0.38961 0.38961 0.38961 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.26005 0.26005 0.89952 1.00000
  F2 F 0.87134 0.87134 0.37560 1.00000
  F3 F 0.37560 0.87134 0.87134 1.00000
  F4 F 0.89952 0.26005 0.26005 1.00000
  F5 F 0.87134 0.37560 0.87134 1.00000
  F6 F 0.26005 0.89952 0.26005 1.00000
  F7 F 0.73995 0.73995 0.10048 1.00000
  F8 F 0.12866 0.12866 0.62440 1.00000
  F9 F 0.62440 0.12866 0.12866 1.00000
  F10 F 0.10048 0.73995 0.73995 1.00000
  F11 F 0.12866 0.62440 0.12866 1.00000
  F12 F 0.73995 0.10048 0.73995 1.00000
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