导航

HEAS Data Platform · 材料科学计算数据库

RbNaCl2

Alexandria ALEX

Alex-ID: agm005674672 · 空间群: R-3m (#166)

基础信息

化学式
RbNaCl2
Alex-ID
agm005674672
元素数
3
位点数
4
空间群
R-3m (#166)
晶系
trigonal
体积
118.56
ų
晶胞参数 a
4.3397
Å
晶胞参数 b
4.3397
Å
晶胞参数 c
7.6887
Å
α 角
90.00
°
β 角
106.39
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbNaCl2
Rb
1.00 · 25.0%
Na
1.00 · 25.0%
Cl
2.00 · 50.0%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-2.1338
eV/atom
校正后总能量
-13.3296
eV
原始总能量
-13.3296
eV

电子结构

间接带隙
4.7572
eV
直接带隙
4.7572
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_5_spg166

分解产物

NaCl RbCl

计算时间

2023-07-12 07:00:16.505140

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: agm005674672).

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 agm005674672
data_agm005674672
_cell_length_a     4.33972
_cell_length_b     4.33972
_cell_length_c     7.68872
_cell_angle_alpha  90.00284
_cell_angle_beta   106.38752
_cell_angle_gamma  120.00363
_cell_volume       118.55566
_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 0.00002 0.49999 0.50000 1.00000
  Na1 Na 0.99998 0.00002 1.00000 1.00000
  Cl1 Cl 0.52542 0.26284 0.78826 1.00000
  Cl2 Cl 0.47459 0.73715 0.21174 1.00000
获取直接链接