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Rb3Ce3PuS8

Alexandria ALEX

Alex-ID: agm051018564 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Ce3PuS8
Alex-ID
agm051018564
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
466.62
ų
晶胞参数 a
8.3414
Å
晶胞参数 b
8.3414
Å
晶胞参数 c
9.1360
Å
α 角
62.66
°
β 角
117.34
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Ce3PuS8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Pu
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
-2.0989
eV/atom
校正后总能量
-99.5400
eV
原始总能量
-94.2323
eV

电子结构

间接带隙
0.0264
eV
直接带隙
0.0264
eV
费米能级态密度
25.2151
总磁矩
7.0103
μB

其他信息

原型 ID

AB3C3D8_88_spg12

分解产物

Rb2(CeS2)3 RbPuS2

计算时间

2025-01-16 08:10:47

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: agm051018564).

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 agm051018564
data_agm051018564
_cell_length_a     8.34137
_cell_length_b     8.34137
_cell_length_c     9.13603
_cell_angle_alpha  62.65586
_cell_angle_beta   117.34414
_cell_angle_gamma  120.02060
_cell_volume       466.61571
_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
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.73004 0.26996 0.19133 1.00000
  S2 S 0.26996 0.73004 0.80867 1.00000
  S3 S 0.22905 0.77095 0.18880 1.00000
  S4 S 0.77095 0.22905 0.81120 1.00000
  S5 S 0.22878 0.27000 0.18565 1.00000
  S6 S 0.77122 0.73000 0.81435 1.00000
  S7 S 0.73000 0.77122 0.18565 1.00000
  S8 S 0.27000 0.22878 0.81435 1.00000
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