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HgH6F8

Alexandria ALEX

Alex-ID: agm072332233 · 空间群: P-1 (#2)

基础信息

化学式
HgH6F8
Alex-ID
agm072332233
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
180.08
ų
晶胞参数 a
5.3730
Å
晶胞参数 b
5.2590
Å
晶胞参数 c
6.4822
Å
α 角
84.68
°
β 角
86.94
°
γ 角
81.20
°

组成

元素组成(原子分数)
组成信息
化学式
HgH6F8
Hg
1.00 · 6.7%
H
6.00 · 40.0%
F
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-1.8152
eV/atom
校正后总能量
-58.3923
eV
原始总能量
-58.3923
eV

电子结构

间接带隙
3.6590
eV
直接带隙
3.6986
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_120_spg148

分解产物

HgF2 HF

计算时间

2024-10-06 09:46:27.816720

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: agm072332233).

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 agm072332233
data_agm072332233
_cell_length_a     5.37300
_cell_length_b     5.25903
_cell_length_c     6.48218
_cell_angle_alpha  84.67808
_cell_angle_beta   86.93594
_cell_angle_gamma  81.19738
_cell_volume       180.08420
_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 0.00000 1.00000
  H1 H 0.56016 0.78419 0.84807 1.00000
  H2 H 0.24665 0.50804 0.47405 1.00000
  H3 H 0.49721 0.28136 0.64001 1.00000
  H4 H 0.43984 0.21581 0.15193 1.00000
  H5 H 0.75335 0.49196 0.52595 1.00000
  H6 H 0.50279 0.71864 0.35999 1.00000
  F1 F 0.38917 0.82263 0.78499 1.00000
  F2 F 0.61083 0.17737 0.21501 1.00000
  F3 F 0.20481 0.27743 0.07229 1.00000
  F4 F 0.76038 0.64758 0.42826 1.00000
  F5 F 0.32031 0.72518 0.33293 1.00000
  F6 F 0.79519 0.72257 0.92771 1.00000
  F7 F 0.23962 0.35242 0.57174 1.00000
  F8 F 0.67969 0.27482 0.66707 1.00000
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