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Rb5NaSeO2

Alexandria ALEX

Alex-ID: agm005148367 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Rb5NaSeO2
Alex-ID
agm005148367
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
316.03
ų
晶胞参数 a
5.5378
Å
晶胞参数 b
5.5378
Å
晶胞参数 c
10.3050
Å
α 角
90.00
°
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
Rb5NaSeO2
Rb
5.00 · 55.6%
Na
1.00 · 11.1%
Se
1.00 · 11.1%
O
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0156
eV/atom
形成能
-1.1487
eV/atom
校正后总能量
-29.9019
eV
原始总能量
-28.4973
eV

电子结构

间接带隙
0.6236
eV
直接带隙
0.6296
eV
费米能级态密度
-0.4341
总磁矩
0.0471
μB

其他信息

原型 ID

ABC2D5_276_spg123

分解产物

Na2O Rb2O Rb2Se

计算时间

2023-01-17 05:26:38.729394

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: agm005148367).

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 agm005148367
data_agm005148367
_cell_length_a     5.53782
_cell_length_b     5.53782
_cell_length_c     10.30504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.02976
_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 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.73238 1.00000
  Rb3 Rb 0.50000 0.00000 0.26762 1.00000
  Rb4 Rb 0.00000 0.50000 0.26762 1.00000
  Rb5 Rb 0.50000 0.00000 0.73238 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.21272 1.00000
  O2 O 0.00000 0.00000 0.78728 1.00000
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