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Rb5(GaAs2)2

Alexandria ALEX

Alex-ID: agm005654584 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb5(GaAs2)2
Alex-ID
agm005654584
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
430.37
ų
晶胞参数 a
4.1491
Å
晶胞参数 b
10.3780
Å
晶胞参数 c
10.3262
Å
α 角
98.69
°
β 角
101.59
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5(GaAs2)2
Rb
5.00 · 45.5%
Ga
2.00 · 18.2%
As
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1542
eV/atom
形成能
-0.2959
eV/atom
校正后总能量
-32.7499
eV
原始总能量
-32.7499
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
2.6436
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_314_spg12

分解产物

Rb3GaAs2 Rb2GaAs2

计算时间

2023-06-21 13:55:05.265733

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: agm005654584).

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 agm005654584
data_agm005654584
_cell_length_a     4.14911
_cell_length_b     10.37800
_cell_length_c     10.32619
_cell_angle_alpha  98.68686
_cell_angle_beta   101.58971
_cell_angle_gamma  90.00000
_cell_volume       430.36634
_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 0.85690 0.53954 0.71381 1.00000
  Rb2 Rb 0.14310 0.46046 0.28619 1.00000
  Rb3 Rb 0.82970 0.00833 0.65940 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.17030 0.99167 0.34060 1.00000
  Ga1 Ga 0.41107 0.27190 0.82214 1.00000
  Ga2 Ga 0.58893 0.72810 0.17786 1.00000
  As1 As 0.29191 0.26683 0.58382 1.00000
  As2 As 0.02133 0.74250 0.04267 1.00000
  As3 As 0.70809 0.73317 0.41618 1.00000
  As4 As 0.97867 0.25750 0.95733 1.00000
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