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Hg6OsF8

Alexandria ALEX

Alex-ID: agm072143542 · 空间群: P-1 (#2)

基础信息

化学式
Hg6OsF8
Alex-ID
agm072143542
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
353.07
ų
晶胞参数 a
7.2728
Å
晶胞参数 b
6.1941
Å
晶胞参数 c
8.6022
Å
α 角
86.18
°
β 角
110.56
°
γ 角
103.29
°

组成

元素组成(原子分数)
组成信息
化学式
Hg6OsF8
Hg
6.00 · 40.0%
Os
1.00 · 6.7%
F
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0186
eV/atom
形成能
-1.4546
eV/atom
校正后总能量
-46.5794
eV
原始总能量
-46.5794
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
3.2092
总磁矩
2.7734
μB

其他信息

原型 ID

AB6C8_903_spg2

分解产物

Hg2OsF6 Os HgF

计算时间

2024-10-06 08:13:46.784385

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: agm072143542).

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 agm072143542
data_agm072143542
_cell_length_a     7.27276
_cell_length_b     6.19414
_cell_length_c     8.60224
_cell_angle_alpha  86.17540
_cell_angle_beta   110.56045
_cell_angle_gamma  103.29366
_cell_volume       353.06949
_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 0.04525 0.21526 0.50742 1.00000
  Hg2 Hg 0.51991 0.41104 0.86492 1.00000
  Hg3 Hg 0.46345 0.83137 0.38799 1.00000
  Hg4 Hg 0.95475 0.78474 0.49258 1.00000
  Hg5 Hg 0.48009 0.58896 0.13508 1.00000
  Hg6 Hg 0.53655 0.16863 0.61201 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  F1 F 0.02669 0.78804 0.86119 1.00000
  F2 F 0.97330 0.21196 0.13881 1.00000
  F3 F 0.99464 0.21879 0.82767 1.00000
  F4 F 0.29033 0.09406 0.09510 1.00000
  F5 F 0.21016 0.56155 0.54030 1.00000
  F6 F 0.00536 0.78121 0.17233 1.00000
  F7 F 0.70967 0.90594 0.90490 1.00000
  F8 F 0.78984 0.43845 0.45970 1.00000
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