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RbInAs

Alexandria ALEX

Alex-ID: agm017455926 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbInAs
Alex-ID
agm017455926
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
205.94
ų
晶胞参数 a
4.4524
Å
晶胞参数 b
6.1655
Å
晶胞参数 c
8.1743
Å
α 角
80.48
°
β 角
89.82
°
γ 角
111.13
°

组成

元素组成（原子分数）
组成信息
化学式
RbInAs
Rb
2.00 · 33.3%
In
2.00 · 33.3%
As
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-0.4014
eV/atom
校正后总能量
-19.1819
eV
原始总能量
-19.1819
eV

电子结构

间接带隙
0.4239
eV
直接带隙
0.6276
eV
费米能级态密度
0.0168
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_614_spg44

分解产物

RbInAs

计算时间

2025-04-14 23:40:56

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: agm017455926).

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 agm017455926
data_agm017455926
_cell_length_a     4.45239
_cell_length_b     6.16553
_cell_length_c     8.17428
_cell_angle_alpha  80.47637
_cell_angle_beta   89.81658
_cell_angle_gamma  111.13122
_cell_volume       205.93894
_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 0.12136 0.23789 0.66969 1.00000
  Rb2 Rb 0.87864 0.76211 0.33031 1.00000
  In1 In 0.37844 0.75644 0.95471 1.00000
  In2 In 0.62156 0.24356 0.04529 1.00000
  As1 As 0.18083 0.36419 0.21420 1.00000
  As2 As 0.81917 0.63581 0.78580 1.00000
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