导航

HEAS Data Platform · 材料科学计算数据库

Cs2Rb3Hg2

Alexandria ALEX

Alex-ID: agm090902473 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Rb3Hg2
Alex-ID
agm090902473
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
465.79
ų
晶胞参数 a
9.2022
Å
晶胞参数 b
9.2022
Å
晶胞参数 c
9.7203
Å
α 角
75.21
°
β 角
104.79
°
γ 角
144.03
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Rb3Hg2
Cs
2.00 · 28.6%
Rb
3.00 · 42.9%
Hg
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0197
eV/atom
形成能
-0.1134
eV/atom
校正后总能量
-6.1311
eV
原始总能量
-6.1311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.0781
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_23_spg12

分解产物

CsRbHg Rb

计算时间

2025-04-19 03:25:37

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: agm090902473).

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 agm090902473
data_agm090902473
_cell_length_a     9.20218
_cell_length_b     9.20219
_cell_length_c     9.72034
_cell_angle_alpha  75.21381
_cell_angle_beta   104.78614
_cell_angle_gamma  144.02553
_cell_volume       465.78967
_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
  Cs1 Cs 0.30255 0.69772 0.71084 1.00000
  Cs2 Cs 0.69744 0.30283 0.28906 1.00000
  Rb1 Rb 0.41287 0.58744 0.29199 1.00000
  Rb2 Rb 0.58719 0.41311 0.70803 1.00000
  Rb3 Rb 0.99999 0.00039 0.99996 1.00000
  Hg1 Hg 0.93182 0.06849 0.57578 1.00000
  Hg2 Hg 0.06825 0.93206 0.42411 1.00000
获取直接链接