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Li2Pr3Cu4

Alexandria ALEX

Alex-ID: agm005670168 · 空间群: C2/m (#12)

基础信息

化学式
Li2Pr3Cu4
Alex-ID
agm005670168
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
189.76
ų
晶胞参数 a
4.3966
Å
晶胞参数 b
5.8726
Å
晶胞参数 c
8.4980
Å
α 角
70.73
°
β 角
75.01
°
γ 角
68.02
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pr3Cu4
Li
2.00 · 22.2%
Pr
3.00 · 33.3%
Cu
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
-0.0535
eV/atom
校正后总能量
-35.3011
eV
原始总能量
-35.3011
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
7.0251
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_664_spg12

分解产物

PrCu PrCu2 Li

计算时间

2023-06-27 08:36:33.296342

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: agm005670168).

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 agm005670168
data_agm005670168
_cell_length_a     4.39664
_cell_length_b     5.87265
_cell_length_c     8.49800
_cell_angle_alpha  70.73068
_cell_angle_beta   75.00786
_cell_angle_gamma  68.01698
_cell_volume       189.76303
_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 0.33561 0.99889 0.32990 1.00000
  Li2 Li 0.66439 0.00111 0.67010 1.00000
  Pr1 Pr 0.35886 0.59264 0.68964 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.64114 0.40736 0.31036 1.00000
  Cu1 Cu 0.27174 0.39744 0.05909 1.00000
  Cu2 Cu 0.72826 0.60256 0.94091 1.00000
  Cu3 Cu 0.07385 0.26049 0.59180 1.00000
  Cu4 Cu 0.92615 0.73951 0.40820 1.00000
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