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Li4RuF8

Alexandria ALEX

Alex-ID: agm097608693 · 空间群: C222 (#21)

基础信息

化学式
Li4RuF8
Alex-ID
agm097608693
元素数
3
位点数
13
空间群
C222 (#21)
晶系
orthorhombic
体积
149.52
ų
晶胞参数 a
5.1075
Å
晶胞参数 b
5.1075
Å
晶胞参数 c
5.9744
Å
α 角
90.05
°
β 角
89.95
°
γ 角
106.40
°

组成

元素组成(原子分数)
组成信息
化学式
Li4RuF8
Li
4.00 · 30.8%
Ru
1.00 · 7.7%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-2.7056
eV/atom
校正后总能量
-63.4679
eV
原始总能量
-63.4679
eV

电子结构

间接带隙
0.3477
eV
直接带隙
0.3683
eV
费米能级态密度
0.9820
总磁矩
2.0000
μB

其他信息

原型 ID

AB4C8_1531_spg3

分解产物

Li2RuF6 LiF

计算时间

2025-06-22 00:59:59

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: agm097608693).

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 agm097608693
data_agm097608693
_cell_length_a     5.10752
_cell_length_b     5.10752
_cell_length_c     5.97443
_cell_angle_alpha  90.04542
_cell_angle_beta   89.95458
_cell_angle_gamma  106.39626
_cell_volume       149.51518
_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
  Li1 Li 0.99983 0.99983 0.50000 1.00000
  Li2 Li 0.00032 0.50008 0.68344 1.00000
  Li3 Li 0.50137 0.50137 0.50000 1.00000
  Li4 Li 0.50008 0.00032 0.31656 1.00000
  Ru1 Ru 0.99910 0.99910 0.00000 1.00000
  F1 F 0.76809 0.22958 0.00102 1.00000
  F2 F 0.76802 0.79537 0.25016 1.00000
  F3 F 0.26495 0.73479 0.49968 1.00000
  F4 F 0.23075 0.20266 0.24963 1.00000
  F5 F 0.79537 0.76802 0.74984 1.00000
  F6 F 0.73479 0.26495 0.50032 1.00000
  F7 F 0.20266 0.23075 0.75037 1.00000
  F8 F 0.22958 0.76809 0.99898 1.00000
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