Hg2I3F

Alexandria ALEX

Alex-ID: agm071237756 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Hg2I3F

Alex-ID

agm071237756

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

1,510.73

Å³

晶胞参数 a

11.4744

晶胞参数 b

11.4744

晶胞参数 c

11.4744

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

Hg2I3F

8.00 · 33.3%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0926

eV/atom

形成能

-0.5536

eV/atom

校正后总能量

-40.4582

原始总能量

-40.4582

电子结构

间接带隙

1.2363

直接带隙

1.2610

费米能级态密度

-0.0417

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_5987_spg212

分解产物

HgI2 HgIF

计算时间

2024-08-16 06:51:19.713525

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: agm071237756).

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 agm071237756
data_agm071237756
_cell_length_a     11.47436
_cell_length_b     11.47436
_cell_length_c     11.47436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1510.72538
_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 0.74143 0.74143 0.74143 1.00000
  Hg2 Hg 0.75857 0.25857 0.24143 1.00000
  Hg3 Hg 0.25857 0.24143 0.75857 1.00000
  Hg4 Hg 0.24143 0.75857 0.25857 1.00000
  Hg5 Hg 0.99143 0.49143 0.00857 1.00000
  Hg6 Hg 0.50857 0.50857 0.50857 1.00000
  Hg7 Hg 0.49143 0.00857 0.99143 1.00000
  Hg8 Hg 0.00857 0.99143 0.49143 1.00000
  I1 I 0.62500 0.20750 0.04250 1.00000
  I2 I 0.87500 0.79250 0.54250 1.00000
  I3 I 0.37500 0.70750 0.45750 1.00000
  I4 I 0.12500 0.29250 0.95750 1.00000
  I5 I 0.04250 0.62500 0.20750 1.00000
  I6 I 0.54250 0.87500 0.79250 1.00000
  I7 I 0.45750 0.37500 0.70750 1.00000
  I8 I 0.95750 0.12500 0.29250 1.00000
  I9 I 0.20750 0.04250 0.62500 1.00000
  I10 I 0.79250 0.54250 0.87500 1.00000
  I11 I 0.70750 0.45750 0.37500 1.00000
  I12 I 0.29250 0.95750 0.12500 1.00000
  F1 F 0.62500 0.62500 0.62500 1.00000
  F2 F 0.87500 0.37500 0.12500 1.00000
  F3 F 0.37500 0.12500 0.87500 1.00000
  F4 F 0.12500 0.87500 0.37500 1.00000

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