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Hg3H2F4

Alexandria ALEX

Alex-ID: agm005652148 · 空间群: C2/c (#15)

基础信息

化学式
Hg3H2F4
Alex-ID
agm005652148
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
323.24
ų
晶胞参数 a
17.7481
Å
晶胞参数 b
9.8614
Å
晶胞参数 c
9.8614
Å
α 角
35.41
°
β 角
154.36
°
γ 角
154.36
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3H2F4
Hg
6.00 · 33.3%
H
4.00 · 22.2%
F
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.3503
eV/atom
形成能
-1.1092
eV/atom
校正后总能量
-46.4549
eV
原始总能量
-46.4549
eV

电子结构

间接带隙
2.4973
eV
直接带隙
2.7954
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_919_spg15

分解产物

Hg HF HgF

计算时间

2023-06-27 07:03:07.791795

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: agm005652148).

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 agm005652148
data_agm005652148
_cell_length_a     17.74806
_cell_length_b     9.86139
_cell_length_c     9.86138
_cell_angle_alpha  35.40942
_cell_angle_beta   154.35606
_cell_angle_gamma  154.35614
_cell_volume       323.23677
_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 0.12927 0.19433 0.22705 1.00000
  Hg2 Hg 0.37073 0.77295 0.80567 1.00000
  Hg3 Hg 0.87073 0.80567 0.77295 1.00000
  Hg4 Hg 0.62927 0.22705 0.19433 1.00000
  Hg5 Hg 0.25000 0.41779 0.58221 1.00000
  Hg6 Hg 0.75000 0.58221 0.41779 1.00000
  H1 H 0.68961 0.20342 0.46556 1.00000
  H2 H 0.81039 0.53444 0.79658 1.00000
  H3 H 0.31039 0.79658 0.53444 1.00000
  H4 H 0.18961 0.46556 0.20342 1.00000
  F1 F 0.48178 0.73707 0.20185 1.00000
  F2 F 0.01822 0.79815 0.26293 1.00000
  F3 F 0.51822 0.26293 0.79815 1.00000
  F4 F 0.98178 0.20185 0.73707 1.00000
  F5 F 0.89443 0.12498 0.28039 1.00000
  F6 F 0.60557 0.71961 0.87502 1.00000
  F7 F 0.10557 0.87502 0.71961 1.00000
  F8 F 0.39443 0.28039 0.12498 1.00000
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