导航

HEAS Data Platform · 材料科学计算数据库

Rb5Hg2Au5

Alexandria ALEX

Alex-ID: agm005661003 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb5Hg2Au5
Alex-ID
agm005661003
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
436.18
ų
晶胞参数 a
4.7258
Å
晶胞参数 b
9.0646
Å
晶胞参数 c
10.8422
Å
α 角
82.35
°
β 角
77.41
°
γ 角
74.89
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5Hg2Au5
Rb
5.00 · 41.7%
Hg
2.00 · 16.7%
Au
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0182
eV/atom
形成能
-0.2674
eV/atom
校正后总能量
-25.1550
eV
原始总能量
-25.1550
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0953
eV
费米能级态密度
1.6563
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Rb2Au3 Rb3Hg3Au2 RbAu

计算时间

2023-06-19 06:10:33.228979

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: agm005661003).

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 agm005661003
data_agm005661003
_cell_length_a     4.72576
_cell_length_b     9.06464
_cell_length_c     10.84219
_cell_angle_alpha  82.34716
_cell_angle_beta   77.41227
_cell_angle_gamma  74.89015
_cell_volume       436.17625
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.69096 0.71371 0.90436 1.00000
  Rb3 Rb 0.36804 0.94136 0.32256 1.00000
  Rb4 Rb 0.63196 0.05864 0.67744 1.00000
  Rb5 Rb 0.30904 0.28629 0.09564 1.00000
  Hg1 Hg 0.39309 0.44268 0.77113 1.00000
  Hg2 Hg 0.60691 0.55732 0.22887 1.00000
  Au1 Au 0.69312 0.24989 0.36387 1.00000
  Au2 Au 0.94147 0.27004 0.84701 1.00000
  Au3 Au 0.05853 0.72996 0.15299 1.00000
  Au4 Au 0.30688 0.75011 0.63613 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
获取直接链接