Li6FeO4F

Alexandria ALEX

Alex-ID: agm005222279 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Li6FeO4F

Alex-ID

agm005222279

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

226.27

Å³

晶胞参数 a

9.5517

晶胞参数 b

4.9966

晶胞参数 c

5.3101

α 角

63.23

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li6FeO4F

12.00 · 50.0%

2.00 · 8.3%

8.00 · 33.3%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0936

eV/atom

形成能

-2.1762

eV/atom

校正后总能量

-134.6279

原始总能量

-123.5435

电子结构

间接带隙

2.7122

直接带隙

2.7479

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABC4D6_8_spg4

分解产物

Li5FeO4 LiF

计算时间

2023-05-09 16:12:54.886980

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: agm005222279).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005222279
data_agm005222279
_cell_length_a     9.55165
_cell_length_b     4.99661
_cell_length_c     5.31005
_cell_angle_alpha  63.23138
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.26784
_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 0.74483 0.58277 0.61173 1.00000
  Li2 Li 0.24505 0.78756 0.62309 1.00000
  Li3 Li 0.00200 0.25907 0.51270 1.00000
  Li4 Li 0.50646 0.23131 0.55964 1.00000
  Li5 Li 0.00646 0.76869 0.44036 1.00000
  Li6 Li 0.50200 0.74093 0.48730 1.00000
  Li7 Li 0.24483 0.41723 0.38827 1.00000
  Li8 Li 0.74505 0.21244 0.37691 1.00000
  Li9 Li 0.44930 0.73570 0.97546 1.00000
  Li10 Li 0.05557 0.68313 0.97633 1.00000
  Li11 Li 0.94930 0.26430 0.02454 1.00000
  Li12 Li 0.55557 0.31687 0.02367 1.00000
  Fe1 Fe 0.73815 0.81994 0.01169 1.00000
  Fe2 Fe 0.23815 0.18006 0.98831 1.00000
  O1 O 0.09756 0.43271 0.72057 1.00000
  O2 O 0.39389 0.41121 0.75063 1.00000
  O3 O 0.62051 0.87149 0.69504 1.00000
  O4 O 0.12051 0.12851 0.30496 1.00000
  O5 O 0.59756 0.56729 0.27943 1.00000
  O6 O 0.89389 0.58879 0.24937 1.00000
  O7 O 0.24951 0.78840 0.00636 1.00000
  O8 O 0.74951 0.21160 0.99364 1.00000
  F1 F 0.89716 0.89904 0.66573 1.00000
  F2 F 0.39716 0.10096 0.33427 1.00000

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