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RbHgI3

Alexandria ALEX

Alex-ID: agm078994370 · 空间群: P3_221 (#154)

基础信息

化学式
RbHgI3
Alex-ID
agm078994370
元素数
3
位点数
15
空间群
P3_221 (#154)
晶系
trigonal
体积
773.17
ų
晶胞参数 a
7.9953
Å
晶胞参数 b
7.9953
Å
晶胞参数 c
13.9503
Å
α 角
89.69
°
β 角
90.31
°
γ 角
119.89
°

组成

元素组成(原子分数)
组成信息
化学式
RbHgI3
Rb
3.00 · 20.0%
Hg
3.00 · 20.0%
I
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.0146
eV/atom
形成能
-0.7609
eV/atom
校正后总能量
-29.3509
eV
原始总能量
-29.3509
eV

电子结构

间接带隙
2.1625
eV
直接带隙
2.1699
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_70_spg5

分解产物

Rb2HgI4 HgI2

计算时间

2025-01-10 03:13:33

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: agm078994370).

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 agm078994370
data_agm078994370
_cell_length_a     7.99528
_cell_length_b     7.99533
_cell_length_c     13.95029
_cell_angle_alpha  89.69369
_cell_angle_beta   90.30633
_cell_angle_gamma  119.88548
_cell_volume       773.17140
_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 0.00072 0.41375 0.83306 1.00000
  Rb2 Rb 0.41375 0.00072 0.16694 1.00000
  Rb3 Rb 0.59305 0.59305 0.50000 1.00000
  Hg1 Hg 0.00026 0.53018 0.33274 1.00000
  Hg2 Hg 0.53018 0.00027 0.66726 1.00000
  Hg3 Hg 0.47295 0.47295 1.00000 1.00000
  I1 I 0.20371 0.67677 0.59818 1.00000
  I2 I 0.47496 0.80073 0.93178 1.00000
  I3 I 0.32404 0.52542 0.26546 1.00000
  I4 I 0.52541 0.32404 0.73454 1.00000
  I5 I 0.67677 0.20371 0.40182 1.00000
  I6 I 0.80073 0.47496 0.06822 1.00000
  I7 I 0.00133 0.87618 0.33188 1.00000
  I8 I 0.87618 0.00134 0.66812 1.00000
  I9 I 0.12796 0.12796 1.00000 1.00000
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