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AgRh5Se8

Alexandria ALEX

Alex-ID: agm006114928 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
AgRh5Se8
Alex-ID
agm006114928
元素数
3
位点数
14
空间群
F-43m (#216)
晶系
cubic
体积
291.63
ų
晶胞参数 a
7.4436
Å
晶胞参数 b
7.4436
Å
晶胞参数 c
7.4436
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
AgRh5Se8
Ag
1.00 · 7.1%
Rh
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.3488
eV/atom
校正后总能量
-72.4159
eV
原始总能量
-72.4159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.6390
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C8_44_spg216

分解产物

Rh2Se3 RhSe2 Ag

计算时间

2023-08-11 07:07:41.048065

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: agm006114928).

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 agm006114928
data_agm006114928
_cell_length_a     7.44356
_cell_length_b     7.44356
_cell_length_c     7.44356
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       291.62650
_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
  Ag1 Ag 0.25000 0.25000 0.25000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.62440 0.62441 0.12679 1.00000
  Rh3 Rh 0.62440 0.62441 0.62441 1.00000
  Rh4 Rh 0.12678 0.62441 0.62441 1.00000
  Rh5 Rh 0.62440 0.12679 0.62441 1.00000
  Se1 Se 0.39023 0.82932 0.39023 1.00000
  Se2 Se 0.82932 0.39023 0.39023 1.00000
  Se3 Se 0.39023 0.39023 0.39023 1.00000
  Se4 Se 0.39023 0.39023 0.82932 1.00000
  Se5 Se 0.86583 0.86583 0.40250 1.00000
  Se6 Se 0.40250 0.86583 0.86583 1.00000
  Se7 Se 0.86583 0.86583 0.86583 1.00000
  Se8 Se 0.86583 0.40250 0.86583 1.00000
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