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HgRuF4

Alexandria ALEX

Alex-ID: agm005776985 · 空间群: P2_1/m (#11)

基础信息

化学式
HgRuF4
Alex-ID
agm005776985
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
230.67
ų
晶胞参数 a
6.5885
Å
晶胞参数 b
5.6831
Å
晶胞参数 c
6.2149
Å
α 角
90.00
°
β 角
97.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HgRuF4
Hg
2.00 · 16.7%
Ru
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2803
eV/atom
形成能
-1.4970
eV/atom
校正后总能量
-48.6022
eV
原始总能量
-48.6022
eV

电子结构

间接带隙
0.2217
eV
直接带隙
0.4498
eV
费米能级态密度
0.5238
总磁矩
8.0194
μB

其他信息

原型 ID

ABC4_2958_spg11

分解产物

RuF3 Hg2RuF6 Ru

计算时间

2023-07-28 08:35:22.664834

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: agm005776985).

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 agm005776985
data_agm005776985
_cell_length_a     6.58850
_cell_length_b     5.68310
_cell_length_c     6.21485
_cell_angle_alpha  90.00000
_cell_angle_beta   97.57992
_cell_angle_gamma  90.00000
_cell_volume       230.66989
_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 0.78843 0.75000 0.80219 1.00000
  Hg2 Hg 0.21157 0.25000 0.19781 1.00000
  Ru1 Ru 0.21691 0.25000 0.62680 1.00000
  Ru2 Ru 0.78309 0.75000 0.37320 1.00000
  F1 F 0.92539 0.25000 0.56876 1.00000
  F2 F 0.07461 0.75000 0.43124 1.00000
  F3 F 0.50532 0.25000 0.65759 1.00000
  F4 F 0.49468 0.75000 0.34241 1.00000
  F5 F 0.20806 0.01035 0.86948 1.00000
  F6 F 0.79194 0.51035 0.13052 1.00000
  F7 F 0.79194 0.98965 0.13052 1.00000
  F8 F 0.20806 0.48965 0.86948 1.00000
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