LiFe8(OF)8

Alexandria ALEX

Alex-ID: agm005242334 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiFe8(OF)8

Alex-ID

agm005242334

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

282.35

Å³

晶胞参数 a

9.5072

晶胞参数 b

9.6209

晶胞参数 c

3.0876

α 角

89.27

β 角

89.09

γ 角

89.79

组成

元素组成（原子分数）

组成信息

化学式

LiFe8(OF)8

1.00 · 4.0%

8.00 · 32.0%

能量与稳定性

凸包上方能量

0.1202

eV/atom

形成能

-2.1893

eV/atom

校正后总能量

-175.3767

原始总能量

-147.8944

电子结构

间接带隙

0.3712

直接带隙

0.5387

费米能级态密度

0.0816

总磁矩

26.9973

μB

其他信息

原型 ID

AB8C8D8_14_spg1

分解产物

Li3FeF6 FeOF Fe2O3 FeF2

计算时间

2024-10-15 18:32:53

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: agm005242334).

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 agm005242334
data_agm005242334
_cell_length_a     9.50718
_cell_length_b     9.62087
_cell_length_c     3.08758
_cell_angle_alpha  89.27206
_cell_angle_beta   89.09099
_cell_angle_gamma  89.79299
_cell_volume       282.35269
_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 0.76078 0.50614 0.13909 1.00000
  Fe1 Fe 0.02123 0.99823 0.01278 1.00000
  Fe2 Fe 0.01595 0.49971 0.99349 1.00000
  Fe3 Fe 0.22448 0.24919 0.49703 1.00000
  Fe4 Fe 0.22162 0.74798 0.49514 1.00000
  Fe5 Fe 0.50722 0.49924 0.96840 1.00000
  Fe6 Fe 0.49643 0.99890 0.00556 1.00000
  Fe7 Fe 0.75925 0.26046 0.52047 1.00000
  Fe8 Fe 0.75188 0.74180 0.52230 1.00000
  O1 O 0.10384 0.40802 0.49552 1.00000
  O2 O 0.10139 0.90671 0.51107 1.00000
  O3 O 0.14565 0.15452 0.00440 1.00000
  O4 O 0.15010 0.65550 0.00106 1.00000
  O5 O 0.60401 0.40839 0.47413 1.00000
  O6 O 0.64429 0.65464 0.98289 1.00000
  O7 O 0.85234 0.33875 0.01271 1.00000
  O8 O 0.88928 0.58905 0.52744 1.00000
  F1 F 0.35014 0.34703 0.98815 1.00000
  F2 F 0.35004 0.84108 0.99315 1.00000
  F3 F 0.39482 0.10839 0.50245 1.00000
  F4 F 0.39621 0.59319 0.47877 1.00000
  F5 F 0.60867 0.90073 0.50802 1.00000
  F6 F 0.65277 0.15157 0.01508 1.00000
  F7 F 0.85376 0.85136 0.04010 1.00000
  F8 F 0.89384 0.08943 0.51917 1.00000

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