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Li5GaF8

Alexandria ALEX

Alex-ID: agm006090940 · 空间群: I-4 (#82)

基础信息

化学式
Li5GaF8
Alex-ID
agm006090940
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
146.92
ų
晶胞参数 a
5.8073
Å
晶胞参数 b
5.8073
Å
晶胞参数 c
5.8073
Å
α 角
104.50
°
β 角
104.50
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Li5GaF8
Li
5.00 · 35.7%
Ga
1.00 · 7.1%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1027
eV/atom
形成能
-3.0419
eV/atom
校正后总能量
-66.5499
eV
原始总能量
-66.5499
eV

电子结构

间接带隙
5.3163
eV
直接带隙
5.3163
eV
费米能级态密度
0.0000
总磁矩
0.1479
μB

其他信息

原型 ID

AB5C8_140_spg82

分解产物

Li3GaF6 LiF

计算时间

2023-08-11 04:03:49.367568

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: agm006090940).

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 agm006090940
data_agm006090940
_cell_length_a     5.80731
_cell_length_b     5.80731
_cell_length_c     5.80730
_cell_angle_alpha  104.49540
_cell_angle_beta   104.49548
_cell_angle_gamma  119.95994
_cell_volume       146.91720
_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 0.85832 0.36001 0.92233 1.00000
  Li2 Li 0.63999 0.56232 0.49831 1.00000
  Li3 Li 0.43768 0.93599 0.07767 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Li5 Li 0.06401 0.14168 0.50169 1.00000
  Ga1 Ga 0.25000 0.75000 0.50000 1.00000
  F1 F 0.13998 0.82424 0.21797 1.00000
  F2 F 0.17576 0.39373 0.31575 1.00000
  F3 F 0.64393 0.84529 0.30992 1.00000
  F4 F 0.15471 0.46463 0.79864 1.00000
  F5 F 0.66599 0.35607 0.20136 1.00000
  F6 F 0.07799 0.86002 0.68425 1.00000
  F7 F 0.60627 0.92201 0.78203 1.00000
  F8 F 0.53537 0.33401 0.69008 1.00000
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