KHgI3O

Alexandria ALEX

Alex-ID: agm005272803 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

KHgI3O

Alex-ID

agm005272803

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

967.59

Å³

晶胞参数 a

7.9003

晶胞参数 b

9.2394

晶胞参数 c

13.2558

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KHgI3O

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1772

eV/atom

形成能

-0.6700

eV/atom

校正后总能量

-60.3661

原始总能量

-57.5569

电子结构

间接带隙

1.3357

直接带隙

1.3382

费米能级态密度

-0.0023

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_871_spg33

分解产物

KIO3 HgI2 KI

计算时间

2023-05-10 11:52:04.438052

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: agm005272803).

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 agm005272803
data_agm005272803
_cell_length_a     7.90028
_cell_length_b     9.23942
_cell_length_c     13.25581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       967.59448
_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
  K1 K 0.57794 0.31887 0.61279 1.00000
  K2 K 0.42206 0.68113 0.11279 1.00000
  K3 K 0.92206 0.81887 0.11279 1.00000
  K4 K 0.07794 0.18113 0.61279 1.00000
  Hg1 Hg 0.89898 0.36774 0.29537 1.00000
  Hg2 Hg 0.10102 0.63226 0.79537 1.00000
  Hg3 Hg 0.60102 0.86774 0.79537 1.00000
  Hg4 Hg 0.39898 0.13226 0.29537 1.00000
  I1 I 0.02737 0.38752 0.09034 1.00000
  I2 I 0.97263 0.61248 0.59034 1.00000
  I3 I 0.47263 0.88752 0.59034 1.00000
  I4 I 0.52737 0.11248 0.09034 1.00000
  I5 I 0.77442 0.12776 0.82200 1.00000
  I6 I 0.22558 0.87224 0.32200 1.00000
  I7 I 0.72558 0.62776 0.32200 1.00000
  I8 I 0.27442 0.37224 0.82200 1.00000
  I9 I 0.76132 0.11479 0.38373 1.00000
  I10 I 0.23868 0.88521 0.88373 1.00000
  I11 I 0.73868 0.61479 0.88373 1.00000
  I12 I 0.26132 0.38521 0.38373 1.00000
  O1 O 0.88758 0.41894 0.59328 1.00000
  O2 O 0.11242 0.58106 0.09328 1.00000
  O3 O 0.61242 0.91894 0.09328 1.00000
  O4 O 0.38758 0.08106 0.59328 1.00000

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