RbPb12Au7

Alexandria ALEX

Alex-ID: agm005802097 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

RbPb12Au7

Alex-ID

agm005802097

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

562.26

Å³

晶胞参数 a

8.2716

晶胞参数 b

9.2788

晶胞参数 c

9.2787

α 角

68.43

β 角

72.71

γ 角

107.28

组成

元素组成（原子分数）

组成信息

化学式

RbPb12Au7

1.00 · 5.0%

12.00 · 60.0%

7.00 · 35.0%

能量与稳定性

凸包上方能量

0.0564

eV/atom

形成能

-0.0666

eV/atom

校正后总能量

-69.7419

原始总能量

-69.7419

电子结构

间接带隙

0.0000

直接带隙

0.0464

费米能级态密度

6.4697

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_22_spg148

分解产物

Pb2Au Rb(PbAu)2

计算时间

2023-07-16 08:43:42.299725

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: agm005802097).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005802097
data_agm005802097
_cell_length_a     8.27155
_cell_length_b     9.27876
_cell_length_c     9.27868
_cell_angle_alpha  68.43439
_cell_angle_beta   72.71059
_cell_angle_gamma  107.28429
_cell_volume       562.26277
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.74039 0.48042 0.26008 1.00000
  Pb2 Pb 0.99953 0.73992 0.74050 1.00000
  Pb3 Pb 0.46318 0.31527 0.00033 1.00000
  Pb4 Pb 0.53649 0.99967 0.31561 1.00000
  Pb5 Pb 0.74003 0.74050 0.51958 1.00000
  Pb6 Pb 0.85209 0.31561 0.68473 1.00000
  Pb7 Pb 0.14791 0.68439 0.31527 1.00000
  Pb8 Pb 0.25997 0.25950 0.48042 1.00000
  Pb9 Pb 0.46351 0.00033 0.68439 1.00000
  Pb10 Pb 0.53682 0.68473 0.99967 1.00000
  Pb11 Pb 0.00047 0.26008 0.25950 1.00000
  Pb12 Pb 0.25961 0.51958 0.73992 1.00000
  Au1 Au 0.83424 0.34267 0.00048 1.00000
  Au2 Au 0.16529 0.99952 0.34314 1.00000
  Au3 Au 0.50843 0.34315 0.65733 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.49157 0.65685 0.34267 1.00000
  Au6 Au 0.83471 0.00048 0.65686 1.00000
  Au7 Au 0.16576 0.65733 0.99952 1.00000

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