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Li2FeAsO4F

Alexandria ALEX

Alex-ID: agm010875652 · 空间群: C2 (#5)

基础信息

化学式
Li2FeAsO4F
Alex-ID
agm010875652
元素数
5
位点数
18
空间群
C2 (#5)
晶系
monoclinic
体积
212.40
ų
晶胞参数 a
5.6043
Å
晶胞参数 b
5.6043
Å
晶胞参数 c
7.7327
Å
α 角
70.72
°
β 角
70.72
°
γ 角
93.53
°

组成

元素组成(原子分数)
组成信息
化学式
Li2FeAsO4F
Li
4.00 · 22.2%
Fe
2.00 · 11.1%
As
2.00 · 11.1%
O
8.00 · 44.4%
F
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0417
eV/atom
形成能
-2.2048
eV/atom
校正后总能量
-116.0736
eV
原始总能量
-104.9892
eV

电子结构

间接带隙
2.4575
eV
直接带隙
2.4907
eV
费米能级态密度
0.0000
总磁矩
8.0002
μB

其他信息

原型 ID

ABCD2E4_4_spg1

分解产物

LiFeAsO4 LiF

计算时间

2024-05-14 13:00:00.705935

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: agm010875652).

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 agm010875652
data_agm010875652
_cell_length_a     5.60428
_cell_length_b     5.60428
_cell_length_c     7.73269
_cell_angle_alpha  70.72417
_cell_angle_beta   70.72417
_cell_angle_gamma  93.53288
_cell_volume       212.39727
_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 0.52337 0.08190 0.19127 1.00000
  Li2 Li 0.21347 0.54125 0.42007 1.00000
  Li3 Li 0.91810 0.47663 0.80873 1.00000
  Li4 Li 0.45875 0.78653 0.57993 1.00000
  Fe1 Fe 0.00136 0.00488 0.24503 1.00000
  Fe2 Fe 0.99512 0.99864 0.75497 1.00000
  As1 As 0.35580 0.64420 0.00000 1.00000
  As2 As 0.64753 0.35247 0.50000 1.00000
  O1 O 0.86705 0.31890 0.61487 1.00000
  O2 O 0.16823 0.69737 0.85864 1.00000
  O3 O 0.32936 0.30072 0.64810 1.00000
  O4 O 0.68110 0.13295 0.38513 1.00000
  O5 O 0.30263 0.83177 0.14136 1.00000
  O6 O 0.28274 0.33556 0.17153 1.00000
  O7 O 0.66444 0.71726 0.82847 1.00000
  O8 O 0.69928 0.67064 0.35190 1.00000
  F1 F 0.15210 0.84790 0.50000 1.00000
  F2 F 0.86697 0.13303 0.00000 1.00000
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