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LiEuNb2O6F

Alexandria ALEX

Alex-ID: agm002159485 · 空间群: I-4m2 (#119)

基础信息

化学式
LiEuNb2O6F
Alex-ID
agm002159485
元素数
5
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
154.64
ų
晶胞参数 a
3.8831
Å
晶胞参数 b
3.8831
Å
晶胞参数 c
10.6161
Å
α 角
100.53
°
β 角
100.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiEuNb2O6F
Eu
1.00 · 9.1%
Nb
2.00 · 18.2%
Li
1.00 · 9.1%
O
6.00 · 54.5%
F
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
-3.1911
eV/atom
校正后总能量
-98.5995
eV
原始总能量
-94.3858
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0259
eV
费米能级态密度
13.2943
总磁矩
6.8379
μB

其他信息

原型 ID

ABCD2E6_0_spg119

分解产物

EuNb2O6 LiF

计算时间

2018-12-28 17:22:36

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: agm002159485).

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 agm002159485
data_agm002159485
_cell_length_a     3.88306
_cell_length_b     3.88306
_cell_length_c     10.61610
_cell_angle_alpha  100.52522
_cell_angle_beta   100.52561
_cell_angle_gamma  90.00000
_cell_volume       154.63761
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.38258 0.38275 0.76500 1.00000
  Nb2 Nb 0.61726 0.61741 0.23500 1.00000
  Li1 Li 0.75071 0.24929 0.50000 1.00000
  O1 O 0.29489 0.29477 0.58931 1.00000
  O2 O 0.90832 0.40855 0.81652 1.00000
  O3 O 0.59145 0.09168 0.18348 1.00000
  O4 O 0.70523 0.70511 0.41068 1.00000
  O5 O 0.41032 0.91052 0.82051 1.00000
  O6 O 0.08948 0.58968 0.17949 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
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