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Rb3In3Au8

Alexandria ALEX

Alex-ID: agm003376577 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Rb3In3Au8
Alex-ID
agm003376577
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
363.66
ų
晶胞参数 a
4.9688
Å
晶胞参数 b
9.1286
Å
晶胞参数 c
9.1286
Å
α 角
68.45
°
β 角
74.21
°
γ 角
74.21
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3In3Au8
Rb
3.00 · 21.4%
In
3.00 · 21.4%
Au
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1239
eV/atom
形成能
-0.1568
eV/atom
校正后总能量
-39.6252
eV
原始总能量
-39.6252
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0255
eV
费米能级态密度
3.9324
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_19_spg12

分解产物

RbIn2Au3 Rb3Au7

计算时间

2022-02-09 00:19:20.314782

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: agm003376577).

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 agm003376577
data_agm003376577
_cell_length_a     4.96880
_cell_length_b     9.12857
_cell_length_c     9.12857
_cell_angle_alpha  68.45220
_cell_angle_beta   74.20736
_cell_angle_gamma  74.20736
_cell_volume       363.65546
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.79147 0.20853 0.20853 1.00000
  Rb3 Rb 0.20853 0.79147 0.79147 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.78091 0.21909 1.00000
  In3 In 0.00000 0.21909 0.78091 1.00000
  Au1 Au 0.63215 0.07912 0.65659 1.00000
  Au2 Au 0.36785 0.92088 0.34341 1.00000
  Au3 Au 0.63215 0.65659 0.07912 1.00000
  Au4 Au 0.36785 0.34341 0.92088 1.00000
  Au5 Au 0.83273 0.80915 0.52538 1.00000
  Au6 Au 0.16727 0.19085 0.47462 1.00000
  Au7 Au 0.83273 0.52538 0.80915 1.00000
  Au8 Au 0.16727 0.47462 0.19085 1.00000
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