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HRuF4

Alexandria ALEX

Alex-ID: agm007356961 · 空间群: C2/c (#15)

基础信息

化学式
HRuF4
Alex-ID
agm007356961
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
161.59
ų
晶胞参数 a
7.1754
Å
晶胞参数 b
7.1754
Å
晶胞参数 c
5.0350
Å
α 角
86.28
°
β 角
86.28
°
γ 角
140.56
°

组成

元素组成(原子分数)
组成信息
化学式
HRuF4
H
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
0.0775
eV/atom
形成能
-1.8167
eV/atom
校正后总能量
-58.1956
eV
原始总能量
-58.1956
eV

电子结构

间接带隙
0.0021
eV
直接带隙
0.0165
eV
费米能级态密度
4.8434
总磁矩
2.0025
μB

其他信息

原型 ID

ABC4_1184_spg141

分解产物

RuF3 HF

计算时间

2024-03-16 08:21:11.596398

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: agm007356961).

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 agm007356961
data_agm007356961
_cell_length_a     7.17543
_cell_length_b     7.17543
_cell_length_c     5.03499
_cell_angle_alpha  86.27973
_cell_angle_beta   86.27973
_cell_angle_gamma  140.56499
_cell_volume       161.59314
_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 0.34356 0.65644 0.25000 1.00000
  H2 H 0.65644 0.34356 0.75000 1.00000
  Ru1 Ru 0.05279 0.94721 0.75000 1.00000
  Ru2 Ru 0.94721 0.05279 0.25000 1.00000
  F1 F 0.10414 0.42144 0.34580 1.00000
  F2 F 0.57856 0.89586 0.15420 1.00000
  F3 F 0.29741 0.18710 0.37598 1.00000
  F4 F 0.70259 0.81290 0.62402 1.00000
  F5 F 0.18710 0.29741 0.87598 1.00000
  F6 F 0.42144 0.10414 0.84580 1.00000
  F7 F 0.81290 0.70259 0.12402 1.00000
  F8 F 0.89586 0.57856 0.65420 1.00000
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