导航

HEAS Data Platform · 材料科学计算数据库

LiCo2AgF8

Alexandria ALEX

Alex-ID: agm004910285 · 空间群: Cmmm (#65)

基础信息

化学式
LiCo2AgF8
Alex-ID
agm004910285
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
153.02
ų
晶胞参数 a
4.9544
Å
晶胞参数 b
4.9202
Å
晶胞参数 c
6.2973
Å
α 角
90.00
°
β 角
90.00
°
γ 角
85.41
°

组成

元素组成(原子分数)
组成信息
化学式
LiCo2AgF8
Li
1.00 · 8.3%
Co
2.00 · 16.7%
Ag
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-2.2418
eV/atom
校正后总能量
-57.2783
eV
原始总能量
-53.5303
eV

电子结构

间接带隙
0.3610
eV
直接带隙
0.4046
eV
费米能级态密度
0.1179
总磁矩
8.0866
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

LiCoF4 AgF2 CoF2

计算时间

2023-01-08 22:07:37.383894

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: agm004910285).

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 agm004910285
data_agm004910285
_cell_length_a     4.95440
_cell_length_b     4.92024
_cell_length_c     6.29732
_cell_angle_alpha  89.99764
_cell_angle_beta   89.99848
_cell_angle_gamma  85.40995
_cell_volume       153.01615
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.75717 1.00000
  Co2 Co 0.50000 0.50000 0.24283 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  F1 F 0.21779 0.77484 0.22575 1.00000
  F2 F 0.67748 0.68520 0.99999 1.00000
  F3 F 0.78223 0.22519 0.22575 1.00000
  F4 F 0.78221 0.22516 0.77425 1.00000
  F5 F 0.32252 0.31480 0.00001 1.00000
  F6 F 0.21777 0.77481 0.77425 1.00000
  F7 F 0.66361 0.67303 0.50000 1.00000
  F8 F 0.33639 0.32697 0.50000 1.00000
获取直接链接