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Hg2IF3

Alexandria ALEX

Alex-ID: agm005691797 · 空间群: P-1 (#2)

基础信息

化学式
Hg2IF3
Alex-ID
agm005691797
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
296.08
ų
晶胞参数 a
4.1495
Å
晶胞参数 b
6.7688
Å
晶胞参数 c
11.1259
Å
α 角
88.51
°
β 角
91.70
°
γ 角
108.55
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2IF3
Hg
4.00 · 33.3%
I
2.00 · 16.7%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-1.3338
eV/atom
校正后总能量
-29.0733
eV
原始总能量
-29.0733
eV

电子结构

间接带隙
0.4399
eV
直接带隙
0.5024
eV
费米能级态密度
0.1875
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1412_spg12

分解产物

HgIF IF5 HgF

计算时间

2023-08-17 20:51:58.490621

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: agm005691797).

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 agm005691797
data_agm005691797
_cell_length_a     4.14951
_cell_length_b     6.76882
_cell_length_c     11.12589
_cell_angle_alpha  88.51339
_cell_angle_beta   91.70477
_cell_angle_gamma  108.55307
_cell_volume       296.07916
_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 0.44441 0.86248 0.74727 1.00000
  Hg2 Hg 0.55559 0.13752 0.25273 1.00000
  Hg3 Hg 0.84881 0.72830 0.43286 1.00000
  Hg4 Hg 0.15119 0.27170 0.56714 1.00000
  I1 I 0.86624 0.70941 0.89625 1.00000
  I2 I 0.13376 0.29059 0.10375 1.00000
  F1 F 0.31990 0.61580 0.57083 1.00000
  F2 F 0.98631 0.92410 0.61598 1.00000
  F3 F 0.63066 0.20646 0.67809 1.00000
  F4 F 0.36934 0.79354 0.32191 1.00000
  F5 F 0.01369 0.07590 0.38402 1.00000
  F6 F 0.68010 0.38420 0.42917 1.00000
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