CsPu2AgI8

Alexandria ALEX

Alex-ID: agm004883540 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsPu2AgI8

Alex-ID

agm004883540

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

640.40

Å³

晶胞参数 a

8.0292

晶胞参数 b

10.1357

晶胞参数 c

9.2280

α 角

99.45

β 角

88.87

γ 角

60.51

组成

元素组成（原子分数）

组成信息

化学式

CsPu2AgI8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0608

eV/atom

形成能

-0.9741

eV/atom

校正后总能量

-56.4620

原始总能量

-56.4620

电子结构

间接带隙

0.0449

直接带隙

0.0483

费米能级态密度

26.2638

总磁矩

-10.0000

μB

其他信息

原型 ID

ABC2D8_302_spg2

分解产物

Cs2AgI3 PuI3 AgI

计算时间

2023-01-08 11:07:45.757828

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: agm004883540).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004883540
data_agm004883540
_cell_length_a     8.02923
_cell_length_b     10.13569
_cell_length_c     9.22801
_cell_angle_alpha  99.44984
_cell_angle_beta   88.87006
_cell_angle_gamma  60.51125
_cell_volume       640.39593
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50223 0.52324 0.75889 1.00000
  Pu2 Pu 0.49777 0.47676 0.24111 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.06822 0.63917 0.26250 1.00000
  I2 I 0.49975 0.71336 0.06420 1.00000
  I3 I 0.95198 0.24272 0.20023 1.00000
  I4 I 0.93178 0.36083 0.73750 1.00000
  I5 I 0.50025 0.28664 0.93580 1.00000
  I6 I 0.04802 0.75728 0.79977 1.00000
  I7 I 0.53523 0.69177 0.51018 1.00000
  I8 I 0.46477 0.30823 0.48982 1.00000

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