Li7Fe(O2F)2

Alexandria ALEX

Alex-ID: agm005246068 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li7Fe(O2F)2

Alex-ID

agm005246068

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

308.11

Å³

晶胞参数 a

6.0165

晶胞参数 b

5.8664

晶胞参数 c

10.7753

α 角

102.12

β 角

92.10

γ 角

122.58

组成

元素组成（原子分数）

组成信息

化学式

Li7Fe(O2F)2

14.00 · 50.0%

2.00 · 7.1%

8.00 · 28.6%

4.00 · 14.3%

能量与稳定性

凸包上方能量

0.1301

eV/atom

形成能

-2.2694

eV/atom

校正后总能量

-152.6086

原始总能量

-141.5243

电子结构

间接带隙

1.3755

直接带隙

1.5009

费米能级态密度

-0.0004

总磁矩

7.9969

μB

其他信息

原型 ID

AB2C4D7_66_spg1

分解产物

Li5FeO4 LiF

计算时间

2023-05-11 18:45:27.471014

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: agm005246068).

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 agm005246068
data_agm005246068
_cell_length_a     6.01650
_cell_length_b     5.86637
_cell_length_c     10.77532
_cell_angle_alpha  102.11599
_cell_angle_beta   92.10401
_cell_angle_gamma  122.58128
_cell_volume       308.10697
_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 0.04074 0.04006 0.81761 1.00000
  Li2 Li 0.50744 0.41643 0.15635 1.00000
  Li3 Li 0.56782 0.47260 0.69143 1.00000
  Li4 Li 0.02846 0.52224 0.79450 1.00000
  Li5 Li 0.74479 0.08502 0.63692 1.00000
  Li6 Li 0.47221 0.09585 0.93657 1.00000
  Li7 Li 0.76452 0.49165 0.49018 1.00000
  Li8 Li 0.38064 0.53871 0.87795 1.00000
  Li9 Li 0.18248 0.01744 0.60182 1.00000
  Li10 Li 0.87115 0.41996 0.27827 1.00000
  Li11 Li 0.37375 0.48962 0.37606 1.00000
  Li12 Li 0.23010 0.57431 0.59661 1.00000
  Li13 Li 0.48626 0.98876 0.13957 1.00000
  Li14 Li 0.83949 0.61286 0.96947 1.00000
  Fe1 Fe 0.37548 0.93874 0.38083 1.00000
  Fe2 Fe 0.12538 0.45739 0.06670 1.00000
  O1 O 0.38145 0.68213 0.22954 1.00000
  O2 O 0.15308 0.30901 0.70236 1.00000
  O3 O 0.52087 0.16711 0.54560 1.00000
  O4 O 0.77536 0.33964 0.09481 1.00000
  O5 O 0.21968 0.72922 0.97226 1.00000
  O6 O 0.28507 0.28248 0.98559 1.00000
  O7 O 0.12069 0.61825 0.43199 1.00000
  O8 O 0.50489 0.24403 0.30616 1.00000
  F1 F 0.59886 0.69450 0.55801 1.00000
  F2 F 0.04920 0.74328 0.69138 1.00000
  F3 F 0.72583 0.76622 0.86264 1.00000
  F4 F 0.67431 0.26245 0.80884 1.00000

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