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Rb2B2Se7

Alexandria ALEX

Alex-ID: agm003229016 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Rb2B2Se7
Alex-ID
agm003229016
元素数
3
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
670.62
ų
晶胞参数 a
9.0104
Å
晶胞参数 b
9.0104
Å
晶胞参数 c
13.0616
Å
α 角
59.97
°
β 角
59.97
°
γ 角
49.25
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2B2Se7
Rb
4.00 · 18.2%
B
4.00 · 18.2%
Se
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5218
eV/atom
校正后总能量
-90.9288
eV
原始总能量
-90.9288
eV

电子结构

间接带隙
1.7018
eV
直接带隙
1.7964
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_87_spg15

分解产物

Rb2B2Se7

计算时间

2021-12-19 01:30:18.402760

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: agm003229016).

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 agm003229016
data_agm003229016
_cell_length_a     9.01042
_cell_length_b     9.01042
_cell_length_c     13.06161
_cell_angle_alpha  59.96599
_cell_angle_beta   59.96599
_cell_angle_gamma  49.24988
_cell_volume       670.61990
_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 0.11882 0.67322 0.52362 1.00000
  Rb2 Rb 0.32678 0.88118 0.97638 1.00000
  Rb3 Rb 0.88118 0.32678 0.47638 1.00000
  Rb4 Rb 0.67322 0.11882 0.02362 1.00000
  B1 B 0.61512 0.15355 0.34910 1.00000
  B2 B 0.84645 0.38488 0.15090 1.00000
  B3 B 0.38488 0.84645 0.65090 1.00000
  B4 B 0.15355 0.61512 0.84910 1.00000
  Se1 Se 0.16724 0.56957 0.01548 1.00000
  Se2 Se 0.43043 0.83276 0.48452 1.00000
  Se3 Se 0.83276 0.43043 0.98452 1.00000
  Se4 Se 0.56957 0.16724 0.51548 1.00000
  Se5 Se 0.14700 0.40167 0.83611 1.00000
  Se6 Se 0.59833 0.85300 0.66389 1.00000
  Se7 Se 0.85300 0.59833 0.16389 1.00000
  Se8 Se 0.40167 0.14700 0.33611 1.00000
  Se9 Se 0.93708 0.90006 0.77249 1.00000
  Se10 Se 0.09994 0.06292 0.72751 1.00000
  Se11 Se 0.06292 0.09994 0.22751 1.00000
  Se12 Se 0.90006 0.93708 0.27249 1.00000
  Se13 Se 0.44637 0.55363 0.75000 1.00000
  Se14 Se 0.55363 0.44637 0.25000 1.00000
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