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RbBa2Na5

Alexandria ALEX

Alex-ID: agm003479673 · 空间群: I4/mmm (#139)

基础信息

化学式
RbBa2Na5
Alex-ID
agm003479673
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
399.20
ų
晶胞参数 a
6.2982
Å
晶胞参数 b
6.2982
Å
晶胞参数 c
11.0051
Å
α 角
106.63
°
β 角
106.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbBa2Na5
Rb
1.00 · 12.5%
Ba
2.00 · 25.0%
Na
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0400
eV/atom
形成能
0.0299
eV/atom
校正后总能量
-11.1693
eV
原始总能量
-11.1693
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.5075
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_257_spg139

分解产物

BaNa Rb Na

计算时间

2022-02-21 05:21:16.309638

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: agm003479673).

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 agm003479673
data_agm003479673
_cell_length_a     6.29823
_cell_length_b     6.29823
_cell_length_c     11.00505
_cell_angle_alpha  106.62771
_cell_angle_beta   106.62771
_cell_angle_gamma  90.00000
_cell_volume       399.20275
_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 0.00000 1.00000
  Ba1 Ba 0.74423 0.74423 0.48845 1.00000
  Ba2 Ba 0.25577 0.25577 0.51155 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.88042 0.38042 0.76085 1.00000
  Na3 Na 0.38042 0.88042 0.76085 1.00000
  Na4 Na 0.11958 0.61958 0.23915 1.00000
  Na5 Na 0.61958 0.11958 0.23915 1.00000
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