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Li3ZrCu3

Alexandria ALEX

Alex-ID: agm005404376 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Li3ZrCu3
Alex-ID
agm005404376
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
231.63
ų
晶胞参数 a
6.1414
Å
晶胞参数 b
6.1414
Å
晶胞参数 c
6.1414
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
Li3ZrCu3
Cu
6.00 · 42.9%
Zr
2.00 · 14.3%
Li
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.7586
eV/atom
形成能
0.6896
eV/atom
校正后总能量
-43.8847
eV
原始总能量
-43.8847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7729
总磁矩
0.0004
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Zr3Cu8 Zr14Cu51 Li

计算时间

2022-10-04 17:41:32

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: agm005404376).

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 agm005404376
data_agm005404376
_cell_length_a     6.14140
_cell_length_b     6.14140
_cell_length_c     6.14140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.63353
_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
  Cu1 Cu 0.00000 0.25000 0.50000 1.00000
  Cu2 Cu 0.00000 0.75000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.75000 1.00000
  Cu4 Cu 0.75000 0.50000 0.00000 1.00000
  Cu5 Cu 0.50000 0.00000 0.25000 1.00000
  Cu6 Cu 0.25000 0.50000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Li3 Li 0.50000 0.75000 0.00000 1.00000
  Li4 Li 0.75000 0.00000 0.50000 1.00000
  Li5 Li 0.00000 0.50000 0.75000 1.00000
  Li6 Li 0.50000 0.25000 0.00000 1.00000
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