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Pu2Ti3O8

Alexandria ALEX

Alex-ID: agm005644855 · 空间群: C2/m (#12)

基础信息

化学式
Pu2Ti3O8
Alex-ID
agm005644855
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
170.56
ų
晶胞参数 a
5.0071
Å
晶胞参数 b
6.2068
Å
晶胞参数 c
6.2068
Å
α 角
62.15
°
β 角
89.86
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2Ti3O8
Pu
2.00 · 15.4%
Ti
3.00 · 23.1%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.1006
eV/atom
形成能
-3.3184
eV/atom
校正后总能量
-135.1540
eV
原始总能量
-129.5356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
16.9443
总磁矩
11.8497
μB

其他信息

原型 ID

A2B3C8_274_spg12

分解产物

Ti2O3 Pu2Ti2O7 Pu2O3

计算时间

2023-06-16 04:14:52.396036

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: agm005644855).

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 agm005644855
data_agm005644855
_cell_length_a     5.00714
_cell_length_b     6.20685
_cell_length_c     6.20685
_cell_angle_alpha  62.15310
_cell_angle_beta   89.85827
_cell_angle_gamma  89.85827
_cell_volume       170.56098
_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 0.51960 0.71281 0.71281 1.00000
  Pu2 Pu 0.48040 0.28719 0.28719 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.74183 0.25817 1.00000
  Ti3 Ti 1.00000 0.25817 0.74183 1.00000
  O1 O 0.85899 0.39922 0.39922 1.00000
  O2 O 0.14101 0.60078 0.60078 1.00000
  O3 O 0.82850 0.89924 0.89924 1.00000
  O4 O 0.17150 0.10076 0.10076 1.00000
  O5 O 0.67414 0.32631 0.89575 1.00000
  O6 O 0.67414 0.89575 0.32631 1.00000
  O7 O 0.32586 0.10425 0.67369 1.00000
  O8 O 0.32586 0.67369 0.10425 1.00000
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