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Rb(HgI3)2

Alexandria ALEX

Alex-ID: agm003498538 · 空间群: C2/c (#15)

基础信息

化学式
Rb(HgI3)2
Alex-ID
agm003498538
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
851.87
ų
晶胞参数 a
7.9641
Å
晶胞参数 b
10.7403
Å
晶胞参数 c
10.7403
Å
α 角
88.81
°
β 角
74.50
°
γ 角
74.50
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(HgI3)2
Rb
2.00 · 11.1%
Hg
4.00 · 22.2%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0853
eV/atom
形成能
-0.4395
eV/atom
校正后总能量
-29.8908
eV
原始总能量
-29.8908
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0266
eV
费米能级态密度
8.6594
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_714_spg15

分解产物

RbI3 Rb2HgI4 HgI2

计算时间

2022-03-10 15:39:55.404073

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: agm003498538).

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 agm003498538
data_agm003498538
_cell_length_a     7.96414
_cell_length_b     10.74035
_cell_length_c     10.74035
_cell_angle_alpha  88.80852
_cell_angle_beta   74.50463
_cell_angle_gamma  74.50463
_cell_volume       851.86512
_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 0.25000 0.17770 0.82230 1.00000
  Rb2 Rb 0.75000 0.82230 0.17770 1.00000
  Hg1 Hg 0.33921 0.62411 0.76688 1.00000
  Hg2 Hg 0.16079 0.23312 0.37589 1.00000
  Hg3 Hg 0.66079 0.37589 0.23312 1.00000
  Hg4 Hg 0.83921 0.76688 0.62411 1.00000
  I1 I 0.54339 0.72807 0.53769 1.00000
  I2 I 0.95661 0.46231 0.27193 1.00000
  I3 I 0.45661 0.27193 0.46231 1.00000
  I4 I 0.04339 0.53769 0.72807 1.00000
  I5 I 0.07920 0.84158 0.40924 1.00000
  I6 I 0.42080 0.59076 0.15842 1.00000
  I7 I 0.92080 0.15842 0.59076 1.00000
  I8 I 0.57920 0.40924 0.84158 1.00000
  I9 I 0.18885 0.84494 0.93638 1.00000
  I10 I 0.31115 0.06362 0.15506 1.00000
  I11 I 0.81115 0.15506 0.06362 1.00000
  I12 I 0.68885 0.93638 0.84494 1.00000
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