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Rb5CoS5

Alexandria ALEX

Alex-ID: agm003673376 · 空间群: C2/m (#12)

基础信息

化学式
Rb5CoS5
Alex-ID
agm003673376
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
386.35
ų
晶胞参数 a
6.6008
Å
晶胞参数 b
7.9278
Å
晶胞参数 c
8.6884
Å
α 角
108.87
°
β 角
90.00
°
γ 角
114.60
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5CoS5
Rb
5.00 · 45.5%
Co
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.3345
eV/atom
形成能
-0.8309
eV/atom
校正后总能量
-41.7382
eV
原始总能量
-38.4209
eV

电子结构

间接带隙
0.0160
eV
直接带隙
0.1600
eV
费米能级态密度
4.9387
总磁矩
4.0445
μB

其他信息

原型 ID

AB5C5_40_spg12

分解产物

Rb2Co3S4 Rb2S RbS

计算时间

2022-04-09 18:21:26.567755

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: agm003673376).

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 agm003673376
data_agm003673376
_cell_length_a     6.60079
_cell_length_b     7.92779
_cell_length_c     8.68838
_cell_angle_alpha  108.86984
_cell_angle_beta   90.00000
_cell_angle_gamma  114.60165
_cell_volume       386.35076
_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 0.69351 0.38703 0.30395 1.00000
  Rb2 Rb 0.66157 0.32314 0.83609 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.33843 0.67686 0.16391 1.00000
  Rb5 Rb 0.30649 0.61297 0.69605 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88575 0.77151 0.11387 1.00000
  S2 S 0.87387 0.74773 0.74466 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.12613 0.25227 0.25534 1.00000
  S5 S 0.11425 0.22849 0.88613 1.00000
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