Hg3(SeI)2

Alexandria ALEX

Alex-ID: agm003282999 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

Hg3(SeI)2

Alex-ID

agm003282999

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

997.01

Å³

晶胞参数 a

9.8816

晶胞参数 b

10.0629

晶胞参数 c

12.2580

α 角

114.23

β 角

113.77

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hg3(SeI)2

12.00 · 42.9%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2318

eV/atom

校正后总能量

-51.1477

原始总能量

-51.1477

电子结构

间接带隙

1.1743

直接带隙

1.2403

费米能级态密度

-0.0104

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_62_spg74

分解产物

Hg3(SeI)2

计算时间

2022-01-16 17:26:20.395754

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: agm003282999).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003282999
data_agm003282999
_cell_length_a     9.88159
_cell_length_b     10.06292
_cell_length_c     12.25798
_cell_angle_alpha  114.23401
_cell_angle_beta   113.77011
_cell_angle_gamma  90.00000
_cell_volume       997.01327
_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 0.33320 0.87963 0.75926 1.00000
  Hg2 Hg 0.07393 0.62037 0.24074 1.00000
  Hg3 Hg 0.92607 0.37963 0.75926 1.00000
  Hg4 Hg 0.66680 0.12037 0.24074 1.00000
  Hg5 Hg 0.74194 0.96618 0.50000 1.00000
  Hg6 Hg 0.74194 0.53382 0.50000 1.00000
  Hg7 Hg 0.25806 0.03382 0.50000 1.00000
  Hg8 Hg 0.25806 0.46618 0.50000 1.00000
  Hg9 Hg 0.34507 0.34507 0.19014 1.00000
  Hg10 Hg 0.65493 0.15493 0.80986 1.00000
  Hg11 Hg 0.65493 0.65493 0.80986 1.00000
  Hg12 Hg 0.34507 0.84507 0.19014 1.00000
  I1 I 0.51179 0.75000 0.50000 1.00000
  I2 I 0.48821 0.25000 0.50000 1.00000
  I3 I 0.99492 0.75000 0.50000 1.00000
  I4 I 0.00508 0.25000 0.50000 1.00000
  I5 I 0.24648 0.00041 0.00081 1.00000
  I6 I 0.74566 0.49959 0.99919 1.00000
  I7 I 0.25434 0.50041 0.00081 1.00000
  I8 I 0.75352 0.99959 0.99919 1.00000
  Se1 Se 0.36985 0.13022 0.75472 1.00000
  Se2 Se 0.11514 0.36978 0.24528 1.00000
  Se3 Se 0.88486 0.12450 0.75472 1.00000
  Se4 Se 0.63015 0.37550 0.24528 1.00000
  Se5 Se 0.63015 0.86978 0.24528 1.00000
  Se6 Se 0.88486 0.63022 0.75472 1.00000
  Se7 Se 0.11514 0.87550 0.24528 1.00000
  Se8 Se 0.36985 0.62450 0.75472 1.00000

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