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Hg2H7F

Alexandria ALEX

Alex-ID: agm006196643 · 空间群: P1 (#1)

基础信息

化学式
Hg2H7F
Alex-ID
agm006196643
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
168.83
ų
晶胞参数 a
3.7138
Å
晶胞参数 b
5.5133
Å
晶胞参数 c
8.2877
Å
α 角
92.85
°
β 角
89.93
°
γ 角
95.04
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2H7F
H
7.00 · 70.0%
Hg
2.00 · 20.0%
F
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2957
eV/atom
形成能
-0.1491
eV/atom
校正后总能量
-26.3115
eV
原始总能量
-26.3115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
1.0917
eV
费米能级态密度
0.6551
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1187_spg1

分解产物

H9F Hg HF

计算时间

2024-02-07 09:25:06

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: agm006196643).

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 agm006196643
data_agm006196643
_cell_length_a     3.71380
_cell_length_b     5.51334
_cell_length_c     8.28768
_cell_angle_alpha  92.84993
_cell_angle_beta   89.93264
_cell_angle_gamma  95.03942
_cell_volume       168.82824
_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
  H1 H 0.91929 0.80014 0.36587 1.00000
  H2 H 0.92099 0.81230 0.82664 1.00000
  H3 H 0.94757 0.23181 0.60443 1.00000
  H4 H 0.93214 0.37645 0.09438 1.00000
  H5 H 0.42057 0.80624 0.59647 1.00000
  H6 H 0.87391 0.24240 0.09744 1.00000
  H7 H 0.95963 0.36708 0.59442 1.00000
  Hg1 Hg 0.42091 0.81125 0.82219 1.00000
  Hg2 Hg 0.41945 0.80168 0.37023 1.00000
  F1 F 0.41791 0.80803 0.09609 1.00000
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