导航

HEAS Data Platform · 材料科学计算数据库

HgSe2

Alexandria ALEX

Alex-ID: agm005437456 · 空间群: I4_1/amd (#141)

基础信息

化学式
HgSe2
Alex-ID
agm005437456
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
164.17
ų
晶胞参数 a
6.3899
Å
晶胞参数 b
6.3899
Å
晶胞参数 c
6.3899
Å
α 角
126.20
°
β 角
126.20
°
γ 角
79.56
°

组成

元素组成(原子分数)
组成信息
化学式
HgSe2
Hg
2.00 · 33.3%
Se
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2449
eV/atom
形成能
0.1252
eV/atom
校正后总能量
-13.9333
eV
原始总能量
-13.9333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0251
eV
费米能级态密度
1.7780
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_349_spg141

分解产物

HgSe Se

计算时间

2023-03-21 21:19:19.062602

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: agm005437456).

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 agm005437456
data_agm005437456
_cell_length_a     6.38989
_cell_length_b     6.38989
_cell_length_c     6.38989
_cell_angle_alpha  126.20062
_cell_angle_beta   126.20062
_cell_angle_gamma  79.55866
_cell_volume       164.17034
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.61839 0.61839 0.00000 1.00000
  Se2 Se 0.13161 0.63161 0.50000 1.00000
  Se3 Se 0.38161 0.38161 0.00000 1.00000
  Se4 Se 0.36839 0.86839 0.50000 1.00000
获取直接链接