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Rb3Pa3RuSe8

Alexandria ALEX

Alex-ID: agm004685204 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Rb3Pa3RuSe8
Alex-ID
agm004685204
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
468.04
ų
晶胞参数 a
8.0025
Å
晶胞参数 b
7.9977
Å
晶胞参数 c
9.6242
Å
α 角
114.53
°
β 角
90.00
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Pa3RuSe8
Rb
3.00 · 20.0%
Pa
3.00 · 20.0%
Ru
1.00 · 6.7%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1845
eV/atom
形成能
-1.1254
eV/atom
校正后总能量
-85.4803
eV
原始总能量
-85.4803
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
18.8237
总磁矩
4.0144
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

PaRu3 RbPa2Se5 Rb3PaSe4 Ru

计算时间

2023-02-13 03:25:42.944590

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: agm004685204).

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 agm004685204
data_agm004685204
_cell_length_a     8.00250
_cell_length_b     7.99765
_cell_length_c     9.62422
_cell_angle_alpha  114.52608
_cell_angle_beta   90.00000
_cell_angle_gamma  120.02005
_cell_volume       468.04305
_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 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26422 0.52845 0.29303 1.00000
  Se2 Se 0.73578 0.47155 0.70697 1.00000
  Se3 Se 0.78399 0.56799 0.31370 1.00000
  Se4 Se 0.21601 0.43201 0.68630 1.00000
  Se5 Se 0.78400 0.02944 0.31361 1.00000
  Se6 Se 0.21600 0.97056 0.68639 1.00000
  Se7 Se 0.24544 0.02944 0.31361 1.00000
  Se8 Se 0.75456 0.97056 0.68639 1.00000
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