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Rb3Sn8Au3

Alexandria ALEX

Alex-ID: agm005686754 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb3Sn8Au3
Alex-ID
agm005686754
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
459.16
ų
晶胞参数 a
4.4727
Å
晶胞参数 b
9.9287
Å
晶胞参数 c
12.1415
Å
α 角
61.35
°
β 角
79.39
°
γ 角
76.98
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Sn8Au3
Rb
3.00 · 21.4%
Sn
8.00 · 57.1%
Au
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1054
eV/atom
形成能
-0.1704
eV/atom
校正后总能量
-47.1428
eV
原始总能量
-47.1428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
5.6411
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_70_spg12

分解产物

RbSn2Au RbSn3Au

计算时间

2023-06-29 12:07:26.183593

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: agm005686754).

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 agm005686754
data_agm005686754
_cell_length_a     4.47273
_cell_length_b     9.92867
_cell_length_c     12.14149
_cell_angle_alpha  61.34787
_cell_angle_beta   79.38597
_cell_angle_gamma  76.98281
_cell_volume       459.16493
_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 0.28405 0.75431 0.67759 1.00000
  Rb2 Rb 0.71595 0.24569 0.32241 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.11721 0.18437 0.58121 1.00000
  Sn2 Sn 0.88279 0.81563 0.41879 1.00000
  Sn3 Sn 0.82015 0.42557 0.93414 1.00000
  Sn4 Sn 0.17985 0.57443 0.06586 1.00000
  Sn5 Sn 0.52870 0.63008 0.31252 1.00000
  Sn6 Sn 0.47130 0.36992 0.68748 1.00000
  Sn7 Sn 0.39065 0.96590 0.25280 1.00000
  Sn8 Sn 0.60935 0.03410 0.74720 1.00000
  Au1 Au 0.00000 0.50000 0.50000 1.00000
  Au2 Au 0.67691 0.72563 0.92055 1.00000
  Au3 Au 0.32309 0.27437 0.07945 1.00000
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