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PuTiF7

Alexandria ALEX

Alex-ID: agm024275861 · 空间群: P2_1 (#4)

基础信息

化学式
PuTiF7
Alex-ID
agm024275861
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
280.50
ų
晶胞参数 a
5.6878
Å
晶胞参数 b
6.0920
Å
晶胞参数 c
8.2713
Å
α 角
78.15
°
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
PuTiF7
Pu
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-3.8647
eV/atom
校正后总能量
-133.9069
eV
原始总能量
-133.9069
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0126
eV
费米能级态密度
26.0890
总磁矩
10.0000
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

PuTiF7

计算时间

2024-10-03 22:34:28.835773

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: agm024275861).

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 agm024275861
data_agm024275861
_cell_length_a     5.68778
_cell_length_b     6.09200
_cell_length_c     8.27132
_cell_angle_alpha  78.15449
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.49762
_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 0.69930 0.33461 0.68785 1.00000
  Pu2 Pu 0.19930 0.66539 0.31215 1.00000
  Ti1 Ti 0.71042 0.19461 0.21981 1.00000
  Ti2 Ti 0.21042 0.80539 0.78019 1.00000
  F1 F 0.87221 0.57113 0.47465 1.00000
  F2 F 0.37221 0.42887 0.52535 1.00000
  F3 F 0.43887 0.03718 0.77423 1.00000
  F4 F 0.93887 0.96282 0.22577 1.00000
  F5 F 0.97151 0.03080 0.75932 1.00000
  F6 F 0.47151 0.96920 0.24068 1.00000
  F7 F 0.98944 0.57049 0.78930 1.00000
  F8 F 0.48944 0.42951 0.21070 1.00000
  F9 F 0.70430 0.23645 0.98749 1.00000
  F10 F 0.20430 0.76355 0.01251 1.00000
  F11 F 0.72434 0.14760 0.45485 1.00000
  F12 F 0.22434 0.85240 0.54515 1.00000
  F13 F 0.46600 0.59929 0.79229 1.00000
  F14 F 0.96600 0.40071 0.20771 1.00000
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