Li2FeF4

Alexandria ALEX

Alex-ID: agm006214101 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li2FeF4

Alex-ID

agm006214101

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

336.14

Å³

晶胞参数 a

5.7528

晶胞参数 b

5.8583

晶胞参数 c

10.2494

α 角

76.69

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

0.0415

eV/atom

形成能

-2.9466

eV/atom

校正后总能量

-154.3937

原始总能量

-143.4617

电子结构

间接带隙

3.7404

直接带隙

3.7497

费米能级态密度

0.0000

总磁矩

16.0000

μB

其他信息

原型 ID

AB2C4_2445_spg14

分解产物

FeF2 LiF

计算时间

2023-11-23 11:49:01.303397

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: agm006214101).

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 agm006214101
data_agm006214101
_cell_length_a     5.75279
_cell_length_b     5.85831
_cell_length_c     10.24936
_cell_angle_alpha  76.68606
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.13578
_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 0.68277 0.88610 0.80385 1.00000
  Li2 Li 0.40023 0.80206 0.55498 1.00000
  Li3 Li 0.90023 0.19794 0.94502 1.00000
  Li4 Li 0.18277 0.11390 0.69615 1.00000
  Li5 Li 0.81723 0.88610 0.30385 1.00000
  Li6 Li 0.09977 0.80206 0.05498 1.00000
  Li7 Li 0.59977 0.19794 0.44502 1.00000
  Li8 Li 0.31723 0.11390 0.19615 1.00000
  Fe1 Fe 0.37744 0.38479 0.88094 1.00000
  Fe2 Fe 0.87744 0.61521 0.61906 1.00000
  Fe3 Fe 0.12256 0.38479 0.38094 1.00000
  Fe4 Fe 0.62256 0.61521 0.11906 1.00000
  F1 F 0.68449 0.37332 0.00897 1.00000
  F2 F 0.97401 0.86309 0.71375 1.00000
  F3 F 0.69453 0.87429 0.47457 1.00000
  F4 F 0.54431 0.64480 0.72532 1.00000
  F5 F 0.04431 0.35520 0.77468 1.00000
  F6 F 0.19453 0.12571 0.02543 1.00000
  F7 F 0.47401 0.13691 0.78625 1.00000
  F8 F 0.18449 0.62668 0.49103 1.00000
  F9 F 0.81551 0.37332 0.50897 1.00000
  F10 F 0.52599 0.86309 0.21375 1.00000
  F11 F 0.80547 0.87429 0.97457 1.00000
  F12 F 0.95569 0.64480 0.22532 1.00000
  F13 F 0.45569 0.35520 0.27468 1.00000
  F14 F 0.30547 0.12571 0.52543 1.00000
  F15 F 0.02599 0.13691 0.28625 1.00000
  F16 F 0.31551 0.62668 0.99103 1.00000

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