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Li6SnIr2

Alexandria ALEX

Alex-ID: agm005773205 · 空间群: R-3m (#166)

基础信息

化学式
Li6SnIr2
Alex-ID
agm005773205
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
131.74
ų
晶胞参数 a
5.1155
Å
晶胞参数 b
5.1216
Å
晶胞参数 c
5.1216
Å
α 角
96.01
°
β 角
83.87
°
γ 角
83.87
°

组成

元素组成(原子分数)
组成信息
化学式
Li6SnIr2
Li
6.00 · 66.7%
Sn
1.00 · 11.1%
Ir
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0794
eV/atom
形成能
-0.2303
eV/atom
校正后总能量
-35.2808
eV
原始总能量
-35.2808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
4.9534
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_648_spg12

分解产物

Li7Sn2 Li17Sn4 LiIr

计算时间

2023-07-08 13:04:32.057034

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: agm005773205).

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 agm005773205
data_agm005773205
_cell_length_a     5.11553
_cell_length_b     5.12164
_cell_length_c     5.12164
_cell_angle_alpha  96.01311
_cell_angle_beta   83.86925
_cell_angle_gamma  83.86926
_cell_volume       131.73694
_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 0.17525 0.49985 0.17529 1.00000
  Li2 Li 0.82475 0.82471 0.50015 1.00000
  Li3 Li 0.82475 0.50015 0.82471 1.00000
  Li4 Li 0.50000 0.82466 0.17534 1.00000
  Li5 Li 0.17525 0.17529 0.49985 1.00000
  Li6 Li 0.50000 0.17534 0.82466 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.65963 0.34049 0.34049 1.00000
  Ir2 Ir 0.34037 0.65951 0.65951 1.00000
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