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Hg(GeSe)2

Alexandria ALEX

Alex-ID: agm003406901 · 空间群: C2/c (#15)

基础信息

化学式
Hg(GeSe)2
Alex-ID
agm003406901
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
275.53
ų
晶胞参数 a
5.8781
Å
晶胞参数 b
6.4402
Å
晶胞参数 c
8.3357
Å
α 角
99.86
°
β 角
90.00
°
γ 角
117.15
°

组成

元素组成(原子分数)
组成信息
化学式
Hg(GeSe)2
Hg
2.00 · 20.0%
Ge
4.00 · 40.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1209
eV/atom
形成能
-0.0829
eV/atom
校正后总能量
-33.9823
eV
原始总能量
-33.9823
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1721
eV
费米能级态密度
1.0273
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1628_spg15

分解产物

GeSe Hg

计算时间

2022-02-10 15:32:13.944721

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: agm003406901).

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 agm003406901
data_agm003406901
_cell_length_a     5.87815
_cell_length_b     6.44017
_cell_length_c     8.33569
_cell_angle_alpha  99.86071
_cell_angle_beta   90.00000
_cell_angle_gamma  117.15282
_cell_volume       275.53189
_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 0.61867 1.00000 0.25000 1.00000
  Hg2 Hg 0.38133 0.00000 0.75000 1.00000
  Ge1 Ge 0.56766 0.61463 0.37515 1.00000
  Ge2 Ge 0.95303 0.38537 0.12485 1.00000
  Ge3 Ge 0.43234 0.38537 0.62485 1.00000
  Ge4 Ge 0.04697 0.61463 0.87515 1.00000
  Se1 Se 0.31710 0.29555 0.14331 1.00000
  Se2 Se 0.02155 0.70445 0.35669 1.00000
  Se3 Se 0.68290 0.70445 0.85669 1.00000
  Se4 Se 0.97845 0.29555 0.64331 1.00000
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