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Li3FeF6

Alexandria ALEX

Alex-ID: agm005286344 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
Li3FeF6
Alex-ID
agm005286344
元素数
3
位点数
20
空间群
P-31c (#163)
晶系
trigonal
体积
215.66
ų
晶胞参数 a
5.1351
Å
晶胞参数 b
5.1351
Å
晶胞参数 c
9.4434
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3FeF6
Li
6.00 · 30.0%
Fe
2.00 · 10.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0255
eV/atom
形成能
-3.0228
eV/atom
校正后总能量
-105.9104
eV
原始总能量
-100.4444
eV

电子结构

间接带隙
4.0058
eV
直接带隙
4.0058
eV
费米能级态密度
0.0000
总磁矩
9.9890
μB

其他信息

原型 ID

AB3C6_98_spg163

分解产物

Li3FeF6

计算时间

2023-05-08 02:04:14.286815

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: agm005286344).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005286344
data_agm005286344
_cell_length_a     5.13513
_cell_length_b     5.13513
_cell_length_c     9.44340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.65592
_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 0.66667 0.33333 0.45925 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Li3 Li 0.33333 0.66667 0.25000 1.00000
  Li4 Li 0.33333 0.66667 0.54075 1.00000
  Li5 Li 0.33333 0.66667 0.95925 1.00000
  Li6 Li 0.66667 0.33333 0.04075 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  F1 F 0.30835 0.97022 0.38947 1.00000
  F2 F 0.33813 0.02978 0.88947 1.00000
  F3 F 0.33813 0.30835 0.61053 1.00000
  F4 F 0.30835 0.33813 0.11053 1.00000
  F5 F 0.69165 0.02978 0.61053 1.00000
  F6 F 0.66187 0.97022 0.11053 1.00000
  F7 F 0.97022 0.30835 0.88947 1.00000
  F8 F 0.02978 0.33813 0.38947 1.00000
  F9 F 0.69165 0.66187 0.88947 1.00000
  F10 F 0.66187 0.69165 0.38947 1.00000
  F11 F 0.02978 0.69165 0.11053 1.00000
  F12 F 0.97022 0.66187 0.61053 1.00000
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