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HfHg3(SeF3)2

Alexandria ALEX

Alex-ID: agm017105964 · 空间群: C2/m (#12)

基础信息

化学式
HfHg3(SeF3)2
Alex-ID
agm017105964
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
251.89
ų
晶胞参数 a
7.8570
Å
晶胞参数 b
7.8570
Å
晶胞参数 c
5.2610
Å
α 角
74.39
°
β 角
105.61
°
γ 角
125.54
°

组成

元素组成(原子分数)
组成信息
化学式
HfHg3(SeF3)2
Hf
1.00 · 8.3%
Hg
3.00 · 25.0%
Se
2.00 · 16.7%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.3176
eV/atom
校正后总能量
-54.3524
eV
原始总能量
-54.3524
eV

电子结构

间接带隙
2.7312
eV
直接带隙
2.9656
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_52_spg12

分解产物

HfHg3(SeF3)2

计算时间

2025-01-09 21:45:39

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: agm017105964).

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 agm017105964
data_agm017105964
_cell_length_a     7.85698
_cell_length_b     7.85698
_cell_length_c     5.26096
_cell_angle_alpha  74.39206
_cell_angle_beta   105.60794
_cell_angle_gamma  125.53563
_cell_volume       251.89328
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.30957 0.69043 0.85271 1.00000
  Se2 Se 0.69043 0.30957 0.14729 1.00000
  F1 F 0.12065 0.28697 0.27523 1.00000
  F2 F 0.87935 0.71303 0.72477 1.00000
  F3 F 0.09764 0.90236 0.28536 1.00000
  F4 F 0.90236 0.09764 0.71464 1.00000
  F5 F 0.28697 0.12065 0.72477 1.00000
  F6 F 0.71303 0.87935 0.27523 1.00000
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