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LiYbF4

Alexandria ALEX

Alex-ID: agm002157698 · 空间群: P4/nbm (#125)

基础信息

化学式
LiYbF4
Alex-ID
agm002157698
元素数
3
位点数
12
空间群
P4/nbm (#125)
晶系
tetragonal
体积
145.79
ų
晶胞参数 a
5.2872
Å
晶胞参数 b
5.2523
Å
晶胞参数 c
5.2506
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiYbF4
Yb
2.00 · 16.7%
Li
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2508
eV/atom
形成能
-3.3281
eV/atom
校正后总能量
-58.1808
eV
原始总能量
-58.1808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
9.4427
总磁矩
2.0000
μB

其他信息

原型 ID

ABC4_253_spg100

分解产物

YbF3 LiF

计算时间

2018-06-13 15:27:00

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: agm002157698).

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 agm002157698
data_agm002157698
_cell_length_a     5.28720
_cell_length_b     5.25228
_cell_length_c     5.25059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.97449
_cell_volume       145.78691
_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
  Yb1 Yb 0.50000 0.25000 0.75005 1.00000
  Yb2 Yb 0.50000 0.75000 0.24995 1.00000
  Li1 Li 0.00000 0.75000 0.75846 1.00000
  Li2 Li 0.00000 0.25000 0.24154 1.00000
  F1 F 0.73719 0.07886 0.42552 1.00000
  F2 F 0.26281 0.42114 0.42552 1.00000
  F3 F 0.73907 0.93165 0.92701 1.00000
  F4 F 0.26093 0.56835 0.92701 1.00000
  F5 F 0.26093 0.06835 0.07299 1.00000
  F6 F 0.73907 0.43165 0.07299 1.00000
  F7 F 0.73719 0.57886 0.57448 1.00000
  F8 F 0.26281 0.92114 0.57448 1.00000
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