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Cs2Rb7Hg3

Alexandria ALEX

Alex-ID: agm101201357 · 空间群: P1 (#1)

基础信息

化学式
Cs2Rb7Hg3
Alex-ID
agm101201357
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
833.54
ų
晶胞参数 a
9.6366
Å
晶胞参数 b
8.4678
Å
晶胞参数 c
13.4642
Å
α 角
70.91
°
β 角
70.86
°
γ 角
54.70
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Rb7Hg3
Cs
2.00 · 16.7%
Rb
7.00 · 58.3%
Hg
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
-0.0870
eV/atom
校正后总能量
-10.6131
eV
原始总能量
-10.6131
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
8.8772
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_746_spg1

分解产物

Rb3Hg CsRbHg Rb

计算时间

2025-05-17 12:38:47

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: agm101201357).

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 agm101201357
data_agm101201357
_cell_length_a     9.63662
_cell_length_b     8.46780
_cell_length_c     13.46416
_cell_angle_alpha  70.90713
_cell_angle_beta   70.85688
_cell_angle_gamma  54.70440
_cell_volume       833.53851
_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 0.83133 0.45491 0.97471 1.00000
  Cs2 Cs 0.36931 0.37970 0.99175 1.00000
  Rb1 Rb 0.46168 0.55102 0.57264 1.00000
  Rb2 Rb 0.55195 0.13460 0.33454 1.00000
  Rb3 Rb 0.88073 0.49628 0.28740 1.00000
  Rb4 Rb 0.19518 0.85908 0.24013 1.00000
  Rb5 Rb 0.92106 0.99593 0.76336 1.00000
  Rb6 Rb 0.97585 0.55692 0.56947 1.00000
  Rb7 Rb 0.42442 0.99682 0.72551 1.00000
  Hg1 Hg 0.87663 0.91492 0.06617 1.00000
  Hg2 Hg 0.84561 0.08035 0.49012 1.00000
  Hg3 Hg 0.16626 0.07947 0.48420 1.00000
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