导航

HEAS Data Platform · 材料科学计算数据库

Rb3CuSe2

Alexandria ALEX

Alex-ID: agm002209331 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Rb3CuSe2
Alex-ID
agm002209331
元素数
3
位点数
12
空间群
R-3c (#167)
晶系
trigonal
体积
471.95
ų
晶胞参数 a
8.1842
Å
晶胞参数 b
8.1841
Å
晶胞参数 c
8.1842
Å
α 角
70.55
°
β 角
70.55
°
γ 角
70.55
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3CuSe2
Cu
2.00 · 16.7%
Se
4.00 · 33.3%
Rb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8917
eV/atom
校正后总能量
-38.7884
eV
原始总能量
-38.7884
eV

电子结构

间接带隙
1.6980
eV
直接带隙
1.6980
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_154_spg167

分解产物

Rb3CuSe2

计算时间

2018-11-06 05:12:54

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: agm002209331).

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 agm002209331
data_agm002209331
_cell_length_a     8.18416
_cell_length_b     8.18415
_cell_length_c     8.18415
_cell_angle_alpha  70.55052
_cell_angle_beta   70.55049
_cell_angle_gamma  70.55050
_cell_volume       471.94773
_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
  Cu1 Cu 0.49999 0.49999 0.49999 1.00000
  Cu2 Cu 0.99999 0.99999 0.99999 1.00000
  Se1 Se 0.62418 0.62418 0.62418 1.00000
  Se2 Se 0.87583 0.87583 0.87582 1.00000
  Se3 Se 0.12418 0.12418 0.12418 1.00000
  Se4 Se 0.37582 0.37582 0.37582 1.00000
  Rb1 Rb 0.96521 0.53479 0.25000 1.00000
  Rb2 Rb 0.25000 0.96521 0.53479 1.00000
  Rb3 Rb 0.53479 0.25000 0.96521 1.00000
  Rb4 Rb 0.03479 0.46521 0.75000 1.00000
  Rb5 Rb 0.75000 0.03479 0.46521 1.00000
  Rb6 Rb 0.46521 0.75000 0.03479 1.00000
获取直接链接