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LiAc2In4Cu3

Alexandria ALEX

Alex-ID: agm004529263 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
LiAc2In4Cu3
Alex-ID
agm004529263
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
235.15
ų
晶胞参数 a
4.6551
Å
晶胞参数 b
4.6551
Å
晶胞参数 c
10.8516
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiAc2In4Cu3
Li
1.00 · 10.0%
Ac
2.00 · 20.0%
In
4.00 · 40.0%
Cu
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-0.2522
eV/atom
校正后总能量
-36.2110
eV
原始总能量
-36.2110
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
6.4506
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_52_spg115

分解产物

AcIn2 LiAcIn2 Cu

计算时间

2022-06-21 07:55:51.214993

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: agm004529263).

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 agm004529263
data_agm004529263
_cell_length_a     4.65510
_cell_length_b     4.65510
_cell_length_c     10.85164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.15426
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.50000 0.00000 0.25604 1.00000
  Ac2 Ac 0.00000 0.50000 0.74396 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.62450 1.00000
  In4 In 0.00000 0.50000 0.37550 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.86637 1.00000
  Cu3 Cu 0.00000 0.50000 0.13363 1.00000
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