Hg2GeO2

Alexandria ALEX

Alex-ID: agm005234923 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Hg2GeO2

Alex-ID

agm005234923

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

602.89

Å³

晶胞参数 a

12.7211

晶胞参数 b

12.2526

晶胞参数 c

7.3757

α 角

76.33

β 角

69.38

γ 角

34.29

组成

元素组成（原子分数）

组成信息

化学式

Hg2GeO2

8.00 · 40.0%

4.00 · 20.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.7324

eV/atom

形成能

-0.5196

eV/atom

校正后总能量

-71.4153

原始总能量

-65.7970

电子结构

间接带隙

0.1376

直接带隙

0.1376

费米能级态密度

0.2230

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_3958_spg70

分解产物

Hg GeO2

计算时间

2023-05-08 10:41:46.340267

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: agm005234923).

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 agm005234923
data_agm005234923
_cell_length_a     12.72109
_cell_length_b     12.25261
_cell_length_c     7.37567
_cell_angle_alpha  76.33455
_cell_angle_beta   69.37520
_cell_angle_gamma  34.29025
_cell_volume       602.88775
_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 0.33372 0.26424 0.49233 1.00000
  Hg2 Hg 0.26424 0.33372 0.90971 1.00000
  Hg3 Hg 0.49233 0.90971 0.33372 1.00000
  Hg4 Hg 0.91628 0.98576 0.75767 1.00000
  Hg5 Hg 0.90971 0.49233 0.26424 1.00000
  Hg6 Hg 0.98576 0.91628 0.34029 1.00000
  Hg7 Hg 0.75767 0.34029 0.91628 1.00000
  Hg8 Hg 0.34029 0.75767 0.98576 1.00000
  Ge1 Ge 0.12500 0.62500 0.12500 1.00000
  Ge2 Ge 0.62500 0.12500 0.12500 1.00000
  Ge3 Ge 0.12500 0.12500 0.12500 1.00000
  Ge4 Ge 0.12500 0.12500 0.62500 1.00000
  O1 O 0.26795 0.59810 0.93923 1.00000
  O2 O 0.59810 0.26795 0.19472 1.00000
  O3 O 0.93923 0.19472 0.26795 1.00000
  O4 O 0.98205 0.65190 0.31077 1.00000
  O5 O 0.19472 0.93923 0.59810 1.00000
  O6 O 0.65190 0.98205 0.05528 1.00000
  O7 O 0.31077 0.05528 0.98205 1.00000
  O8 O 0.05528 0.31077 0.65190 1.00000

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