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Li2EuDyF8

Alexandria ALEX

Alex-ID: agm002284232 · 空间群: I-4 (#82)

基础信息

化学式
Li2EuDyF8
Alex-ID
agm002284232
元素数
4
位点数
12
空间群
I-4 (#82)
晶系
tetragonal
体积
152.74
ų
晶胞参数 a
5.2727
Å
晶胞参数 b
5.2714
Å
晶胞参数 c
6.6408
Å
α 角
113.39
°
β 角
113.40
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Li2EuDyF8
Eu
1.00 · 8.3%
F
8.00 · 66.7%
Li
2.00 · 16.7%
Dy
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-3.8533
eV/atom
校正后总能量
-76.3102
eV
原始总能量
-76.3102
eV

电子结构

间接带隙
0.0924
eV
直接带隙
0.1023
eV
费米能级态密度
14.9767
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

LiEuF4 LiDyF4

计算时间

2019-01-04 17:53:48

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: agm002284232).

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 agm002284232
data_agm002284232
_cell_length_a     5.27269
_cell_length_b     5.27143
_cell_length_c     6.64083
_cell_angle_alpha  113.38929
_cell_angle_beta   113.40498
_cell_angle_gamma  89.97101
_cell_volume       152.74209
_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
  Eu1 Eu 0.99996 0.00002 0.00005 1.00000
  F1 F 0.60773 0.00246 0.66055 1.00000
  F2 F 0.13561 0.25292 0.82986 1.00000
  F3 F 0.99788 0.94737 0.33954 1.00000
  F4 F 0.34165 0.39221 0.33935 1.00000
  F5 F 0.05289 0.65814 0.66069 1.00000
  F6 F 0.74679 0.30588 0.17008 1.00000
  F7 F 0.69412 0.57690 0.82982 1.00000
  F8 F 0.42341 0.86434 0.17007 1.00000
  Li1 Li 0.25016 0.75003 0.50025 1.00000
  Li2 Li 0.49971 0.49994 0.99971 1.00000
  Dy1 Dy 0.74998 0.25002 0.49996 1.00000
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