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Rb3YSe3

Alexandria ALEX

Alex-ID: agm005890540 · 空间群: C2/m (#12)

基础信息

化学式
Rb3YSe3
Alex-ID
agm005890540
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
583.51
ų
晶胞参数 a
8.7553
Å
晶胞参数 b
8.7553
Å
晶胞参数 c
8.4738
Å
α 角
95.50
°
β 角
95.50
°
γ 角
114.13
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3YSe3
Rb
6.00 · 42.9%
Y
2.00 · 14.3%
Se
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0439
eV/atom
形成能
-1.4072
eV/atom
校正后总能量
-59.3754
eV
原始总能量
-59.3754
eV

电子结构

间接带隙
2.1976
eV
直接带隙
2.2458
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_326_spg12

分解产物

Rb2Se RbYSe2

计算时间

2023-08-06 16:33:25.353706

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: agm005890540).

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 agm005890540
data_agm005890540
_cell_length_a     8.75532
_cell_length_b     8.75532
_cell_length_c     8.47384
_cell_angle_alpha  95.50196
_cell_angle_beta   95.50196
_cell_angle_gamma  114.13086
_cell_volume       583.51317
_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 0.61644 0.61644 0.36400 1.00000
  Rb2 Rb 0.18081 0.81919 0.50000 1.00000
  Rb3 Rb 0.81919 0.18081 0.50000 1.00000
  Rb4 Rb 0.24890 0.75110 1.00000 1.00000
  Rb5 Rb 0.75110 0.24890 0.00000 1.00000
  Rb6 Rb 0.38356 0.38356 0.63600 1.00000
  Y1 Y 0.82041 0.82041 0.85811 1.00000
  Y2 Y 0.17959 0.17959 0.14189 1.00000
  Se1 Se 0.90054 0.90054 0.19075 1.00000
  Se2 Se 0.83756 0.53888 0.72502 1.00000
  Se3 Se 0.53888 0.83756 0.72502 1.00000
  Se4 Se 0.16244 0.46112 0.27498 1.00000
  Se5 Se 0.46112 0.16244 0.27498 1.00000
  Se6 Se 0.09946 0.09946 0.80925 1.00000
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