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Rb2SnHgSe4

Alexandria ALEX

Alex-ID: agm004765622 · 空间群: I-4 (#82)

基础信息

化学式
Rb2SnHgSe4
Alex-ID
agm004765622
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
286.44
ų
晶胞参数 a
7.2161
Å
晶胞参数 b
7.2161
Å
晶胞参数 c
7.2161
Å
α 角
102.90
°
β 角
112.85
°
γ 角
112.85
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2SnHgSe4
Rb
2.00 · 25.0%
Sn
1.00 · 12.5%
Hg
1.00 · 12.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0129
eV/atom
形成能
-0.7128
eV/atom
校正后总能量
-25.9637
eV
原始总能量
-25.9637
eV

电子结构

间接带隙
0.9302
eV
直接带隙
0.9302
eV
费米能级态密度
-0.0045
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_368_spg23

分解产物

Rb2SnSe3 HgSe

计算时间

2022-07-20 17:37:03.610531

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: agm004765622).

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 agm004765622
data_agm004765622
_cell_length_a     7.21605
_cell_length_b     7.21605
_cell_length_c     7.21605
_cell_angle_alpha  102.89916
_cell_angle_beta   112.85386
_cell_angle_gamma  112.85386
_cell_volume       286.44330
_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 0.50000 0.75000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.25000 0.75000 1.00000
  Se1 Se 0.61144 0.41782 0.48224 1.00000
  Se2 Se 0.06442 0.19362 0.58218 1.00000
  Se3 Se 0.93558 0.51776 0.12920 1.00000
  Se4 Se 0.38856 0.87080 0.80638 1.00000
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