导航

HEAS Data Platform · 材料科学计算数据库

AcHg(SeO4)2

Alexandria ALEX

Alex-ID: agm004874155 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
AcHg(SeO4)2
Alex-ID
agm004874155
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
243.82
ų
晶胞参数 a
5.6669
Å
晶胞参数 b
5.6669
Å
晶胞参数 c
8.3344
Å
α 角
94.41
°
β 角
94.41
°
γ 角
66.18
°

组成

元素组成（原子分数）
组成信息
化学式
AcHg(SeO4)2
Ac
1.00 · 8.3%
Hg
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0517
eV/atom
形成能
-1.6488
eV/atom
校正后总能量
-70.9017
eV
原始总能量
-65.2833
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1553
eV
费米能级态密度
3.9616
总磁矩
0.4355
μB

其他信息

原型 ID

ABC2D8_329_spg12

分解产物

Hg2SeO5 HgSeO4 HgO5 Ac2(SeO3)3

计算时间

2023-01-07 19:43:56.651576

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: agm004874155).

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 agm004874155
data_agm004874155
_cell_length_a     5.66686
_cell_length_b     5.66686
_cell_length_c     8.33444
_cell_angle_alpha  94.41244
_cell_angle_beta   94.41243
_cell_angle_gamma  66.18227
_cell_volume       243.81773
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.65458 0.65458 0.24552 1.00000
  Se2 Se 0.34542 0.34542 0.75448 1.00000
  O1 O 0.67006 0.22746 0.78193 1.00000
  O2 O 0.76299 0.76299 0.09679 1.00000
  O3 O 0.74088 0.74088 0.42804 1.00000
  O4 O 0.25912 0.25912 0.57196 1.00000
  O5 O 0.23701 0.23701 0.90321 1.00000
  O6 O 0.22746 0.67006 0.78193 1.00000
  O7 O 0.77254 0.32994 0.21807 1.00000
  O8 O 0.32994 0.77254 0.21807 1.00000
获取直接链接