RbPu2SiO8

Alexandria ALEX

Alex-ID: agm004899232 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbPu2SiO8

Alex-ID

agm004899232

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

189.66

Å³

晶胞参数 a

4.4428

晶胞参数 b

4.4649

晶胞参数 c

9.7625

α 角

78.81

β 角

87.65

γ 角

91.74

组成

元素组成（原子分数）

组成信息

化学式

RbPu2SiO8

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

0.2881

eV/atom

形成能

-2.8206

eV/atom

校正后总能量

-108.5672

原始总能量

-102.9489

电子结构

间接带隙

0.0000

直接带隙

0.0865

费米能级态密度

4.7571

总磁矩

5.0000

μB

其他信息

原型 ID

ABC2D8_931_spg2

分解产物

Rb2Pu2O7 Rb2Pu(SiO3)4 Pu2O5 RbPuO4

计算时间

2023-01-06 10:45:40.623168

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: agm004899232).

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 agm004899232
data_agm004899232
_cell_length_a     4.44275
_cell_length_b     4.46487
_cell_length_c     9.76252
_cell_angle_alpha  78.80671
_cell_angle_beta   87.64841
_cell_angle_gamma  91.73766
_cell_volume       189.66408
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.40090 0.45881 0.82692 1.00000
  Pu2 Pu 0.59910 0.54119 0.17308 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13953 0.72243 0.14118 1.00000
  O2 O 0.70683 0.72169 0.97938 1.00000
  O3 O 0.77611 0.09814 0.14125 1.00000
  O4 O 0.86047 0.27757 0.85882 1.00000
  O5 O 0.29317 0.27831 0.02062 1.00000
  O6 O 0.22389 0.90186 0.85875 1.00000
  O7 O 0.48055 0.61543 0.63773 1.00000
  O8 O 0.51945 0.38457 0.36227 1.00000

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