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Rb2Na12Se7

Alexandria ALEX

Alex-ID: agm005665404 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Rb2Na12Se7
Alex-ID
agm005665404
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
561.61
ų
晶胞参数 a
4.6134
Å
晶胞参数 b
11.8561
Å
晶胞参数 c
11.8561
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Na12Se7
Rb
2.00 · 9.5%
Na
12.00 · 57.1%
Se
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0158
eV/atom
形成能
-1.0570
eV/atom
校正后总能量
-64.3952
eV
原始总能量
-64.3952
eV

电子结构

间接带隙
1.7473
eV
直接带隙
1.7473
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_1_spg174

分解产物

RbNaSe Na2Se

计算时间

2023-06-21 08:01:54.684337

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: agm005665404).

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 agm005665404
data_agm005665404
_cell_length_a     4.61341
_cell_length_b     11.85613
_cell_length_c     11.85613
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.61488
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.66667 0.33333 1.00000
  Na1 Na 0.50000 0.89534 0.61759 1.00000
  Na2 Na 0.50000 0.72225 0.10466 1.00000
  Na3 Na 0.50000 0.38241 0.27775 1.00000
  Na4 Na 0.50000 0.23599 0.78622 1.00000
  Na5 Na 0.50000 0.55023 0.76401 1.00000
  Na6 Na 0.50000 0.21378 0.44977 1.00000
  Na7 Na 0.00000 0.05786 0.54813 1.00000
  Na8 Na 0.00000 0.49027 0.94214 1.00000
  Na9 Na 0.00000 0.45187 0.50973 1.00000
  Na10 Na 0.00000 0.76199 0.72858 1.00000
  Na11 Na 0.00000 0.96659 0.23801 1.00000
  Na12 Na 0.00000 0.27142 0.03341 1.00000
  Se1 Se 0.00000 0.33333 0.66667 1.00000
  Se2 Se 0.00000 0.03273 0.77862 1.00000
  Se3 Se 0.00000 0.74589 0.96727 1.00000
  Se4 Se 0.00000 0.22138 0.25411 1.00000
  Se5 Se 0.50000 0.62057 0.55059 1.00000
  Se6 Se 0.50000 0.93002 0.37943 1.00000
  Se7 Se 0.50000 0.44941 0.06998 1.00000
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