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Li2RuF

Alexandria ALEX

Alex-ID: agm002090657 · 空间群: R3m (#160)

基础信息

化学式
Li2RuF
Alex-ID
agm002090657
元素数
3
位点数
8
空间群
R3m (#160)
晶系
trigonal
体积
87.86
ų
晶胞参数 a
7.2454
Å
晶胞参数 b
2.6585
Å
晶胞参数 c
4.6714
Å
α 角
90.00
°
β 角
102.45
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2RuF
Li
4.00 · 50.0%
Ru
2.00 · 25.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1634
eV/atom
形成能
-1.4252
eV/atom
校正后总能量
-40.4499
eV
原始总能量
-40.4499
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
3.5010
总磁矩
0.3663
μB

其他信息

原型 ID

ABC2_1160_spg12

分解产物

Li Ru LiF

计算时间

2021-11-10 20:02:18.967550

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: agm002090657).

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 agm002090657
data_agm002090657
_cell_length_a     7.24542
_cell_length_b     2.65847
_cell_length_c     4.67143
_cell_angle_alpha  90.00000
_cell_angle_beta   102.45188
_cell_angle_gamma  90.00000
_cell_volume       87.86345
_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 0.12713 0.00000 0.61436 1.00000
  Li2 Li 0.12713 0.50000 0.11436 1.00000
  Li3 Li 0.78358 0.00000 0.83510 1.00000
  Li4 Li 0.78358 0.50000 0.33510 1.00000
  Ru1 Ru 0.45624 0.00000 0.39571 1.00000
  Ru2 Ru 0.45624 0.50000 0.89571 1.00000
  F1 F 0.95583 0.00000 0.22522 1.00000
  F2 F 0.95583 0.50000 0.72522 1.00000
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