HgSeO3

Alexandria ALEX

Alex-ID: agm014359835 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

HgSeO3

Alex-ID

agm014359835

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

398.57

Å³

晶胞参数 a

8.2027

晶胞参数 b

8.2027

晶胞参数 c

7.5633

α 角

72.22

β 角

107.78

γ 角

68.67

组成

元素组成（原子分数）

组成信息

化学式

HgSeO3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

-1.0158

eV/atom

校正后总能量

-95.2207

原始总能量

-86.7932

电子结构

间接带隙

2.4711

直接带隙

2.5909

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_5782_spg15

分解产物

HgSeO3

计算时间

2025-03-02 08:23:30

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: agm014359835).

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 agm014359835
data_agm014359835
_cell_length_a     8.20271
_cell_length_b     8.20271
_cell_length_c     7.56327
_cell_angle_alpha  72.22078
_cell_angle_beta   107.77922
_cell_angle_gamma  68.67191
_cell_volume       398.56730
_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 0.47496 0.47496 0.75000 1.00000
  Hg2 Hg 0.52504 0.52504 0.25000 1.00000
  Hg3 Hg 0.21285 0.21285 0.75000 1.00000
  Hg4 Hg 0.78715 0.78715 0.25000 1.00000
  Se1 Se 0.92523 0.38456 0.19876 1.00000
  Se2 Se 0.38456 0.92523 0.30124 1.00000
  Se3 Se 0.07477 0.61544 0.80124 1.00000
  Se4 Se 0.61544 0.07477 0.69876 1.00000
  O1 O 0.41046 0.04253 0.66261 1.00000
  O2 O 0.04253 0.41046 0.83739 1.00000
  O3 O 0.58954 0.95747 0.33739 1.00000
  O4 O 0.95747 0.58954 0.16261 1.00000
  O5 O 0.67379 0.09437 0.92686 1.00000
  O6 O 0.09437 0.67379 0.57314 1.00000
  O7 O 0.32621 0.90563 0.07314 1.00000
  O8 O 0.90563 0.32621 0.42686 1.00000
  O9 O 0.50050 0.32696 0.52995 1.00000
  O10 O 0.32696 0.50050 0.97005 1.00000
  O11 O 0.49950 0.67304 0.47005 1.00000
  O12 O 0.67304 0.49950 0.02995 1.00000

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