导航

HEAS Data Platform · 材料科学计算数据库

Rb2NaGeSb2

Alexandria ALEX

Alex-ID: agm004754756 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Rb2NaGeSb2
Alex-ID
agm004754756
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
439.62
ų
晶胞参数 a
7.3762
Å
晶胞参数 b
7.2287
Å
晶胞参数 c
9.7285
Å
α 角
111.81
°
β 角
112.28
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2NaGeSb2
Rb
4.00 · 33.3%
Na
2.00 · 16.7%
Ge
2.00 · 16.7%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0184
eV/atom
形成能
-0.3443
eV/atom
校正后总能量
-36.3639
eV
原始总能量
-36.3639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1012
eV
费米能级态密度
4.7776
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_333_spg72

分解产物

Rb4Ge23 Rb7NaGe8 Na3Sb RbSb

计算时间

2022-07-11 11:01:47.540243

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: agm004754756).

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 agm004754756
data_agm004754756
_cell_length_a     7.37620
_cell_length_b     7.22866
_cell_length_c     9.72850
_cell_angle_alpha  111.80939
_cell_angle_beta   112.27812
_cell_angle_gamma  90.00000
_cell_volume       439.61830
_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 0.40870 0.16970 0.33939 1.00000
  Rb2 Rb 0.59130 0.83030 0.66061 1.00000
  Rb3 Rb 0.06931 0.33030 0.66061 1.00000
  Rb4 Rb 0.93069 0.66970 0.33939 1.00000
  Na1 Na 0.00000 0.75000 0.00000 1.00000
  Na2 Na 0.00000 0.25000 0.00000 1.00000
  Ge1 Ge 0.50000 0.75000 0.00000 1.00000
  Ge2 Ge 0.50000 0.25000 0.00000 1.00000
  Sb1 Sb 0.80659 0.09492 0.18985 1.00000
  Sb2 Sb 0.38326 0.59492 0.18985 1.00000
  Sb3 Sb 0.61674 0.40508 0.81015 1.00000
  Sb4 Sb 0.19341 0.90508 0.81015 1.00000
获取直接链接