Li2FeF4

Alexandria ALEX

Alex-ID: agm005239778 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li2FeF4

Alex-ID

agm005239778

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

372.43

Å³

晶胞参数 a

6.0408

晶胞参数 b

8.1835

晶胞参数 c

8.1208

α 角

68.08

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

Li2FeF4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

-2.9281

eV/atom

校正后总能量

-153.8760

原始总能量

-142.9440

电子结构

间接带隙

3.5275

直接带隙

3.5336

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C4_2444_spg14

分解产物

FeF2 LiF

计算时间

2023-05-11 09:53:29.958390

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: agm005239778).

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 agm005239778
data_agm005239778
_cell_length_a     6.04082
_cell_length_b     8.18348
_cell_length_c     8.12079
_cell_angle_alpha  68.08181
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.43300
_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 0.91648 0.13669 0.02356 1.00000
  Li2 Li 0.58352 0.13669 0.52356 1.00000
  Li3 Li 0.90532 0.40391 0.22207 1.00000
  Li4 Li 0.59468 0.40391 0.72207 1.00000
  Li5 Li 0.40532 0.59609 0.27793 1.00000
  Li6 Li 0.09468 0.59609 0.77793 1.00000
  Li7 Li 0.41648 0.86331 0.47644 1.00000
  Li8 Li 0.08352 0.86331 0.97644 1.00000
  Fe1 Fe 0.40565 0.29173 0.09121 1.00000
  Fe2 Fe 0.09435 0.29173 0.59121 1.00000
  Fe3 Fe 0.90565 0.70827 0.40879 1.00000
  Fe4 Fe 0.59435 0.70827 0.90879 1.00000
  F1 F 0.42426 0.10458 0.33590 1.00000
  F2 F 0.63616 0.22787 0.95445 1.00000
  F3 F 0.07714 0.31027 0.08403 1.00000
  F4 F 0.07574 0.10458 0.83590 1.00000
  F5 F 0.86384 0.22787 0.45445 1.00000
  F6 F 0.59858 0.47274 0.16376 1.00000
  F7 F 0.42286 0.31027 0.58403 1.00000
  F8 F 0.90142 0.47274 0.66376 1.00000
  F9 F 0.09858 0.52726 0.33624 1.00000
  F10 F 0.57714 0.68973 0.41597 1.00000
  F11 F 0.40142 0.52726 0.83624 1.00000
  F12 F 0.13616 0.77213 0.54555 1.00000
  F13 F 0.92426 0.89542 0.16410 1.00000
  F14 F 0.92286 0.68973 0.91597 1.00000
  F15 F 0.36384 0.77213 0.04555 1.00000
  F16 F 0.57574 0.89542 0.66410 1.00000

获取直接链接