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Li3CuIr

Alexandria ALEX

Alex-ID: agm003723940 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Li3CuIr
Alex-ID
agm003723940
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
148.51
ų
晶胞参数 a
4.5302
Å
晶胞参数 b
4.5302
Å
晶胞参数 c
8.7558
Å
α 角
75.01
°
β 角
75.01
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3CuIr
Li
6.00 · 60.0%
Cu
2.00 · 20.0%
Ir
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2821
eV/atom
形成能
0.1451
eV/atom
校正后总能量
-36.0741
eV
原始总能量
-36.0741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0274
eV
费米能级态密度
8.1710
总磁矩
0.5483
μB

其他信息

原型 ID

ABC3_1163_spg148

分解产物

Li4Cu3 Li6Cu7 Li2Ir

计算时间

2022-04-30 11:11:45.600089

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: agm003723940).

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 agm003723940
data_agm003723940
_cell_length_a     4.53018
_cell_length_b     4.53018
_cell_length_c     8.75579
_cell_angle_alpha  75.00729
_cell_angle_beta   75.00729
_cell_angle_gamma  60.00000
_cell_volume       148.51188
_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 0.09447 0.41036 0.74583 1.00000
  Li2 Li 0.74933 0.09447 0.74583 1.00000
  Li3 Li 0.58963 0.25065 0.25420 1.00000
  Li4 Li 0.25065 0.90552 0.25420 1.00000
  Li5 Li 0.90552 0.58963 0.25420 1.00000
  Li6 Li 0.41036 0.74933 0.74583 1.00000
  Cu1 Cu 0.33300 0.33300 0.00099 1.00000
  Cu2 Cu 0.66698 0.66698 0.99905 1.00000
  Ir1 Ir 0.16694 0.16694 0.49919 1.00000
  Ir2 Ir 0.83305 0.83305 0.50084 1.00000
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