Hg4SbO6

Alexandria ALEX

Alex-ID: agm005275705 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Hg4SbO6

Alex-ID

agm005275705

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

196.82

Å³

晶胞参数 a

6.1657

晶胞参数 b

6.0876

晶胞参数 c

6.2340

α 角

120.92

β 角

99.44

γ 角

90.51

组成

元素组成（原子分数）

组成信息

化学式

Hg4SbO6

4.00 · 36.4%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0641

eV/atom

形成能

-0.9476

eV/atom

校正后总能量

-45.7388

原始总能量

-41.5250

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.6054

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_206_spg2

分解产物

HgSbO3 HgO

计算时间

2023-04-21 12:02:37.132286

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: agm005275705).

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 agm005275705
data_agm005275705
_cell_length_a     6.16574
_cell_length_b     6.08758
_cell_length_c     6.23403
_cell_angle_alpha  120.92135
_cell_angle_beta   99.43692
_cell_angle_gamma  90.50888
_cell_volume       196.81538
_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 0.03723 0.67689 0.34311 1.00000
  Hg2 Hg 0.48138 0.69816 0.85487 1.00000
  Hg3 Hg 0.51862 0.30184 0.14513 1.00000
  Hg4 Hg 0.96277 0.32311 0.65689 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76761 0.70400 0.71467 1.00000
  O2 O 0.18566 0.70727 0.98899 1.00000
  O3 O 0.84706 0.99090 0.25663 1.00000
  O4 O 0.15294 0.00910 0.74337 1.00000
  O5 O 0.81434 0.29273 0.01101 1.00000
  O6 O 0.23239 0.29600 0.28533 1.00000

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