导航

HEAS Data Platform · 材料科学计算数据库

HgB2IO8

Alexandria ALEX

Alex-ID: agm004884572 · 空间群: C2/m (#12)

基础信息

化学式
HgB2IO8
Alex-ID
agm004884572
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
149.30
ų
晶胞参数 a
4.6567
Å
晶胞参数 b
4.6567
Å
晶胞参数 c
7.6220
Å
α 角
97.37
°
β 角
97.37
°
γ 角
66.07
°

组成

元素组成(原子分数)
组成信息
化学式
HgB2IO8
Hg
1.00 · 8.3%
B
2.00 · 16.7%
I
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2064
eV/atom
形成能
-1.3869
eV/atom
校正后总能量
-71.5742
eV
原始总能量
-65.9558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0172
eV
费米能级态密度
2.2651
总磁矩
1.0066
μB

其他信息

原型 ID

ABC2D8_47_spg12

分解产物

HgB4O7 Hg(IO3)2 HgO5 B2O3

计算时间

2022-08-10 06:55:44.263587

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: agm004884572).

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 agm004884572
data_agm004884572
_cell_length_a     4.65665
_cell_length_b     4.65665
_cell_length_c     7.62203
_cell_angle_alpha  97.36912
_cell_angle_beta   97.36912
_cell_angle_gamma  66.07193
_cell_volume       149.29587
_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 0.00000 0.50000 1.00000
  B1 B 0.67417 0.67417 0.19601 1.00000
  B2 B 0.32583 0.32583 0.80399 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  O1 O 0.68396 0.20137 0.81637 1.00000
  O2 O 0.77047 0.77047 0.04665 1.00000
  O3 O 0.75058 0.75058 0.37865 1.00000
  O4 O 0.24942 0.24942 0.62135 1.00000
  O5 O 0.22953 0.22953 0.95335 1.00000
  O6 O 0.20137 0.68396 0.81637 1.00000
  O7 O 0.79863 0.31604 0.18363 1.00000
  O8 O 0.31604 0.79863 0.18363 1.00000
获取直接链接