Hg3(SeI)2

Alexandria ALEX

Alex-ID: agm079629326 · 空间群: I2_13 (#199)

Alexandria Database API

基础信息

化学式

Hg3(SeI)2

Alex-ID

agm079629326

元素数

位点数

空间群

I2_13 (#199)

晶系

cubic

体积

494.71

Å³

晶胞参数 a

8.6296

晶胞参数 b

8.6296

晶胞参数 c

8.6296

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Hg3(SeI)2

6.00 · 42.9%

4.00 · 28.6%

能量与稳定性

凸包上方能量

0.0016

eV/atom

形成能

-0.2302

eV/atom

校正后总能量

-25.5512

原始总能量

-25.5512

电子结构

间接带隙

1.3762

直接带隙

1.4183

费米能级态密度

-0.0021

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_92_spg199

分解产物

Hg3(SeI)2

计算时间

2025-02-06 12:45:50

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: agm079629326).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm079629326
data_agm079629326
_cell_length_a     8.62963
_cell_length_b     8.62963
_cell_length_c     8.62963
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       494.71439
_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
  Hg1 Hg 0.04802 0.79802 0.25000 1.00000
  Hg2 Hg 0.45198 0.70198 0.75000 1.00000
  Hg3 Hg 0.25000 0.04802 0.79802 1.00000
  Hg4 Hg 0.75000 0.45198 0.70198 1.00000
  Hg5 Hg 0.79802 0.25000 0.04802 1.00000
  Hg6 Hg 0.70198 0.75000 0.45198 1.00000
  Se1 Se 0.48781 0.48781 0.48781 1.00000
  Se2 Se 0.00000 0.01219 0.50000 1.00000
  Se3 Se 0.01219 0.50000 0.00000 1.00000
  Se4 Se 0.50000 0.00000 0.01219 1.00000
  I1 I 0.00648 0.00648 0.00648 1.00000
  I2 I 0.00000 0.49352 0.50000 1.00000
  I3 I 0.49352 0.50000 0.00000 1.00000
  I4 I 0.50000 0.00000 0.49352 1.00000

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