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HgIrF5

Alexandria ALEX

Alex-ID: agm005758932 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
HgIrF5
Alex-ID
agm005758932
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
274.74
ų
晶胞参数 a
7.3952
Å
晶胞参数 b
7.3952
Å
晶胞参数 c
9.4425
Å
α 角
106.37
°
β 角
106.37
°
γ 角
33.83
°

组成

元素组成（原子分数）
组成信息
化学式
HgIrF5
Hg
2.00 · 14.3%
Ir
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1993
eV/atom
形成能
-1.5159
eV/atom
校正后总能量
-53.8721
eV
原始总能量
-53.8721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
10.5763
总磁矩
3.9994
μB

其他信息

原型 ID

ABC5_948_spg15

分解产物

Hg2IrF6 HgIrF6 Ir

计算时间

2023-07-14 07:53:39.044886

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: agm005758932).

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 agm005758932
data_agm005758932
_cell_length_a     7.39517
_cell_length_b     7.39517
_cell_length_c     9.44249
_cell_angle_alpha  106.37469
_cell_angle_beta   106.37470
_cell_angle_gamma  33.83192
_cell_volume       274.74262
_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 0.25859 0.24141 0.25000 1.00000
  Hg2 Hg 0.74141 0.75859 0.75000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  F1 F 0.05323 0.07159 0.20849 1.00000
  F2 F 0.61846 0.64935 0.48727 1.00000
  F3 F 0.57159 0.55323 0.70849 1.00000
  F4 F 0.75837 0.74163 0.25000 1.00000
  F5 F 0.85065 0.88154 0.01273 1.00000
  F6 F 0.14935 0.11846 0.98727 1.00000
  F7 F 0.24163 0.25837 0.75000 1.00000
  F8 F 0.42841 0.44677 0.29151 1.00000
  F9 F 0.38154 0.35065 0.51273 1.00000
  F10 F 0.94677 0.92841 0.79151 1.00000
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