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Rb3Ce3NdS8

Alexandria ALEX

Alex-ID: agm045843322 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Ce3NdS8
Alex-ID
agm045843322
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
473.66
ų
晶胞参数 a
8.3885
Å
晶胞参数 b
8.3885
Å
晶胞参数 c
9.1635
Å
α 角
62.67
°
β 角
117.33
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Ce3NdS8
Rb
3.00 · 20.0%
Ce
3.00 · 20.0%
Nd
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-2.1700
eV/atom
校正后总能量
-91.0465
eV
原始总能量
-85.7388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
12.6227
总磁矩
2.0155
μB

其他信息

原型 ID

AB3C3D8_88_spg12

分解产物

Rb2(CeS2)3 RbNdS2

计算时间

2024-12-23 22:42:29

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: agm045843322).

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 agm045843322
data_agm045843322
_cell_length_a     8.38854
_cell_length_b     8.38854
_cell_length_c     9.16354
_cell_angle_alpha  62.67423
_cell_angle_beta   117.32577
_cell_angle_gamma  119.96524
_cell_volume       473.65644
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  S1 S 0.22839 0.77161 0.18708 1.00000
  S2 S 0.77161 0.22839 0.81292 1.00000
  S3 S 0.73279 0.26721 0.19407 1.00000
  S4 S 0.26721 0.73279 0.80593 1.00000
  S5 S 0.73327 0.77512 0.18818 1.00000
  S6 S 0.26673 0.22488 0.81182 1.00000
  S7 S 0.22488 0.26673 0.18818 1.00000
  S8 S 0.77512 0.73327 0.81182 1.00000
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