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CePu3I8

Alexandria ALEX

Alex-ID: agm005997575 · 空间群: R-3m (#166)

基础信息

化学式
CePu3I8
Alex-ID
agm005997575
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
525.09
ų
晶胞参数 a
8.6742
Å
晶胞参数 b
8.6729
Å
晶胞参数 c
9.5211
Å
α 角
117.45
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePu3I8
Ce
1.00 · 8.3%
Pu
3.00 · 25.0%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.1137
eV/atom
校正后总能量
-74.6946
eV
原始总能量
-74.6946
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
37.8706
总磁矩
20.0012
μB

其他信息

原型 ID

AB3C8_17_spg12

分解产物

Ce2I5 PuI2 Pu

计算时间

2023-09-11 20:20:41

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: agm005997575).

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 agm005997575
data_agm005997575
_cell_length_a     8.67417
_cell_length_b     8.67290
_cell_length_c     9.52110
_cell_angle_alpha  117.45122
_cell_angle_beta   89.99998
_cell_angle_gamma  120.00484
_cell_volume       525.08951
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  I1 I 0.25232 0.50464 0.75989 1.00000
  I2 I 0.74768 0.49535 0.24011 1.00000
  I3 I 0.25351 0.00290 0.75537 1.00000
  I4 I 0.74939 0.00290 0.75537 1.00000
  I5 I 0.74938 0.49875 0.75537 1.00000
  I6 I 0.25062 0.50125 0.24463 1.00000
  I7 I 0.25061 0.99710 0.24463 1.00000
  I8 I 0.74649 0.99710 0.24463 1.00000
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