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Li2TiSiIr4

Alexandria ALEX

Alex-ID: agm034377752 · 空间群: R-3m (#166)

基础信息

化学式
Li2TiSiIr4
Alex-ID
agm034377752
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
104.35
ų
晶胞参数 a
7.2299
Å
晶胞参数 b
7.2299
Å
晶胞参数 c
7.2299
Å
α 角
33.83
°
β 角
33.83
°
γ 角
33.83
°

组成

元素组成(原子分数)
组成信息
化学式
Li2TiSiIr4
Li
2.00 · 25.0%
Ti
1.00 · 12.5%
Si
1.00 · 12.5%
Ir
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-0.6519
eV/atom
校正后总能量
-57.8049
eV
原始总能量
-57.8049
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0224
eV
费米能级态密度
3.9798
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

LiIr LiTi2Ir3 LiSiIr2

计算时间

2024-11-10 07:33:47.958216

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: agm034377752).

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 agm034377752
data_agm034377752
_cell_length_a     7.22987
_cell_length_b     7.22987
_cell_length_c     7.22987
_cell_angle_alpha  33.82532
_cell_angle_beta   33.82532
_cell_angle_gamma  33.82532
_cell_volume       104.35462
_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 0.74851 0.74851 0.74851 1.00000
  Li2 Li 0.25149 0.25149 0.25149 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.37840 0.37840 0.37840 1.00000
  Ir2 Ir 0.87211 0.87211 0.87211 1.00000
  Ir3 Ir 0.12789 0.12789 0.12789 1.00000
  Ir4 Ir 0.62160 0.62160 0.62160 1.00000
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