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Rb5Ce3S8

Alexandria ALEX

Alex-ID: agm009355064 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb5Ce3S8
Alex-ID
agm009355064
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
491.97
ų
晶胞参数 a
9.0912
Å
晶胞参数 b
9.0912
Å
晶胞参数 c
9.0912
Å
α 角
56.79
°
β 角
56.79
°
γ 角
56.79
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5Ce3S8
Rb
5.00 · 31.3%
Ce
3.00 · 18.8%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-1.9284
eV/atom
校正后总能量
-86.5127
eV
原始总能量
-81.2050
eV

电子结构

间接带隙
0.0147
eV
直接带隙
0.0147
eV
费米能级态密度
12.5255
总磁矩
1.1196
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

RbCeS2 Rb2CeS3

计算时间

2024-04-24 11:41:15.232033

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: agm009355064).

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 agm009355064
data_agm009355064
_cell_length_a     9.09118
_cell_length_b     9.09118
_cell_length_c     9.09118
_cell_angle_alpha  56.79258
_cell_angle_beta   56.79258
_cell_angle_gamma  56.79258
_cell_volume       491.97455
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  S1 S 0.80757 0.24985 0.24985 1.00000
  S2 S 0.24985 0.80757 0.24985 1.00000
  S3 S 0.24985 0.24985 0.80757 1.00000
  S4 S 0.76840 0.76840 0.76840 1.00000
  S5 S 0.19243 0.75015 0.75015 1.00000
  S6 S 0.75015 0.19243 0.75015 1.00000
  S7 S 0.75015 0.75015 0.19243 1.00000
  S8 S 0.23160 0.23160 0.23160 1.00000
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