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HgSeO4

Alexandria ALEX

Alex-ID: agm005754347 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
HgSeO4
Alex-ID
agm005754347
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
197.33
ų
晶胞参数 a
5.8107
Å
晶胞参数 b
8.4407
Å
晶胞参数 c
6.1304
Å
α 角
125.16
°
β 角
108.08
°
γ 角
103.74
°

组成

元素组成（原子分数）
组成信息
化学式
HgSeO4
Hg
2.00 · 16.7%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-0.9463
eV/atom
校正后总能量
-58.7244
eV
原始总能量
-53.1061
eV

电子结构

间接带隙
1.6670
eV
直接带隙
1.7235
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3339_spg15

分解产物

HgSeO4

计算时间

2023-07-30 23:49:59.664677

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: agm005754347).

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 agm005754347
data_agm005754347
_cell_length_a     5.81070
_cell_length_b     8.44066
_cell_length_c     6.13036
_cell_angle_alpha  125.15763
_cell_angle_beta   108.08091
_cell_angle_gamma  103.74469
_cell_volume       197.32844
_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 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.41755 0.66755 0.83509 1.00000
  Se2 Se 0.58245 0.33245 0.16491 1.00000
  O1 O 0.69718 0.23693 0.90859 1.00000
  O2 O 0.67630 0.26564 0.36902 1.00000
  O3 O 0.32370 0.73436 0.63098 1.00000
  O4 O 0.30728 0.39663 0.63098 1.00000
  O5 O 0.78859 0.82834 0.09141 1.00000
  O6 O 0.30282 0.76307 0.09141 1.00000
  O7 O 0.69272 0.60337 0.36902 1.00000
  O8 O 0.21141 0.17166 0.90859 1.00000
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