Cs2RbPu2(Si2O7)2

Alexandria ALEX

Alex-ID: agm010755502 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Cs2RbPu2(Si2O7)2

Alex-ID

agm010755502

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

384.04

Å³

晶胞参数 a

7.2674

晶胞参数 b

7.2674

晶胞参数 c

7.6630

α 角

90.00

β 角

90.00

γ 角

108.40

组成

元素组成（原子分数）

组成信息

化学式

Cs2RbPu2(Si2O7)2

2.00 · 8.7%

1.00 · 4.3%

2.00 · 8.7%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.1239

eV/atom

校正后总能量

-194.3006

原始总能量

-184.4685

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

11.0616

总磁矩

7.0000

μB

其他信息

原型 ID

AB2C2D4E14_1_spg65

分解产物

Cs2Pu(SiO3)4 Rb2Si2O5 PuO2 Cs2Si2O5

计算时间

2024-03-07 10:24:54.859007

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: agm010755502).

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 agm010755502
data_agm010755502
_cell_length_a     7.26742
_cell_length_b     7.26742
_cell_length_c     7.66300
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.39627
_cell_volume       384.04180
_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 0.28269 0.71731 0.00000 1.00000
  Cs2 Cs 0.71731 0.28269 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.19159 0.19159 0.20529 1.00000
  Si2 Si 0.80841 0.80841 0.20529 1.00000
  Si3 Si 0.19159 0.19159 0.79471 1.00000
  Si4 Si 0.80841 0.80841 0.79471 1.00000
  O1 O 0.24904 0.75096 0.50000 1.00000
  O2 O 0.00000 0.00000 0.80174 1.00000
  O3 O 0.00000 0.00000 0.19826 1.00000
  O4 O 0.75096 0.24904 0.50000 1.00000
  O5 O 0.14252 0.37400 0.70571 1.00000
  O6 O 0.85748 0.62600 0.70571 1.00000
  O7 O 0.37400 0.14252 0.29429 1.00000
  O8 O 0.62600 0.85748 0.29429 1.00000
  O9 O 0.85748 0.62600 0.29429 1.00000
  O10 O 0.14252 0.37400 0.29429 1.00000
  O11 O 0.62600 0.85748 0.70571 1.00000
  O12 O 0.37400 0.14252 0.70571 1.00000
  O13 O 0.74489 0.74489 0.00000 1.00000
  O14 O 0.25511 0.25511 0.00000 1.00000

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