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Li2Ag2IrO6

Alexandria ALEX

Alex-ID: agm004581237 · 空间群: C2/m (#12)

基础信息

化学式
Li2Ag2IrO6
Alex-ID
agm004581237
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
132.69
ų
晶胞参数 a
5.5254
Å
晶胞参数 b
5.5254
Å
晶胞参数 c
5.2306
Å
α 角
103.63
°
β 角
103.63
°
γ 角
113.17
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Ag2IrO6
Li
2.00 · 18.2%
Ag
2.00 · 18.2%
Ir
1.00 · 9.1%
O
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1332
eV/atom
形成能
-1.0874
eV/atom
校正后总能量
-60.1017
eV
原始总能量
-55.8880
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
7.1037
总磁矩
0.7864
μB

其他信息

原型 ID

AB2C2D6_377_spg12

分解产物

AgO Li5IrO6 Li(IrO3)2

计算时间

2022-06-24 01:39:20.983658

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: agm004581237).

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 agm004581237
data_agm004581237
_cell_length_a     5.52539
_cell_length_b     5.52539
_cell_length_c     5.23061
_cell_angle_alpha  103.62604
_cell_angle_beta   103.62604
_cell_angle_gamma  113.17328
_cell_volume       132.69358
_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 0.82093 0.17907 0.00000 1.00000
  Li2 Li 0.17907 0.82093 0.00000 1.00000
  Ag1 Ag 0.34325 0.65675 0.50000 1.00000
  Ag2 Ag 0.65675 0.34325 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.80524 0.80524 0.71205 1.00000
  O2 O 0.04927 0.35933 0.74371 1.00000
  O3 O 0.19476 0.19476 0.28795 1.00000
  O4 O 0.35933 0.04927 0.74371 1.00000
  O5 O 0.95073 0.64067 0.25629 1.00000
  O6 O 0.64067 0.95073 0.25629 1.00000
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