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LiCr2AgF6

Alexandria ALEX

Alex-ID: agm004956830 · 空间群: P1 (#1)

基础信息

化学式
LiCr2AgF6
Alex-ID
agm004956830
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
133.35
ų
晶胞参数 a
5.4717
Å
晶胞参数 b
5.5997
Å
晶胞参数 c
6.0404
Å
α 角
60.46
°
β 角
59.86
°
γ 角
62.35
°

组成

元素组成(原子分数)
组成信息
化学式
LiCr2AgF6
Li
1.00 · 10.0%
Cr
2.00 · 20.0%
Ag
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1755
eV/atom
形成能
-2.5429
eV/atom
校正后总能量
-57.9645
eV
原始总能量
-53.9385
eV

电子结构

间接带隙
1.3185
eV
直接带隙
1.4837
eV
费米能级态密度
-0.0004
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

LiCrF4 CrF2 Ag

计算时间

2022-07-26 16:42:57.235777

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: agm004956830).

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 agm004956830
data_agm004956830
_cell_length_a     5.47167
_cell_length_b     5.59966
_cell_length_c     6.04040
_cell_angle_alpha  60.45764
_cell_angle_beta   59.85614
_cell_angle_gamma  62.35430
_cell_volume       133.35497
_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 0.33002 0.31625 0.05949 1.00000
  Cr1 Cr 0.52053 0.50699 0.44193 1.00000
  Cr2 Cr 0.01269 0.00122 0.98560 1.00000
  Ag1 Ag 0.78172 0.79244 0.66141 1.00000
  F1 F 0.58608 0.31045 0.20631 1.00000
  F2 F 0.22353 0.94103 0.21415 1.00000
  F3 F 0.91324 0.61305 0.21352 1.00000
  F4 F 0.38649 0.69421 0.71658 1.00000
  F5 F 0.73868 0.13677 0.78943 1.00000
  F6 F 0.16862 0.34920 0.72678 1.00000
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