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Li2CrInF8

Alexandria ALEX

Alex-ID: agm004890643 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
Li2CrInF8
Alex-ID
agm004890643
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
145.19
ų
晶胞参数 a
5.7372
Å
晶胞参数 b
5.7372
Å
晶胞参数 c
5.7372
Å
α 角
110.65
°
β 角
110.65
°
γ 角
107.15
°

组成

元素组成（原子分数）
组成信息
化学式
Li2CrInF8
Li
2.00 · 16.7%
Cr
1.00 · 8.3%
In
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1189
eV/atom
形成能
-2.9258
eV/atom
校正后总能量
-62.6951
eV
原始总能量
-60.6821
eV

电子结构

间接带隙
2.5639
eV
直接带隙
2.6164
eV
费米能级态密度
0.0000
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

LiCrF4 Li3CrF6 InF3

计算时间

2023-01-01 22:26:44.822890

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: agm004890643).

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 agm004890643
data_agm004890643
_cell_length_a     5.73716
_cell_length_b     5.73716
_cell_length_c     5.73716
_cell_angle_alpha  110.64538
_cell_angle_beta   110.64538
_cell_angle_gamma  107.14760
_cell_volume       145.18997
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25000 0.75000 0.50000 1.00000
  F1 F 0.34339 0.04584 0.29755 1.00000
  F2 F 0.29867 0.48397 0.18530 1.00000
  F3 F 0.29867 0.11337 0.81470 1.00000
  F4 F 0.74829 0.04584 0.70245 1.00000
  F5 F 0.88663 0.70133 0.18530 1.00000
  F6 F 0.95416 0.25171 0.29755 1.00000
  F7 F 0.95416 0.65661 0.70245 1.00000
  F8 F 0.51603 0.70133 0.81470 1.00000
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