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Li2(PmCu3)3

Alexandria ALEX

Alex-ID: agm003359080 · 空间群: Immm (#71)

基础信息

化学式
Li2(PmCu3)3
Alex-ID
agm003359080
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
237.44
ų
晶胞参数 a
4.2905
Å
晶胞参数 b
7.9942
Å
晶胞参数 c
7.9942
Å
α 角
66.07
°
β 角
74.43
°
γ 角
74.43
°

组成

元素组成(原子分数)
组成信息
化学式
Li2(PmCu3)3
Li
2.00 · 14.3%
Pm
3.00 · 21.4%
Cu
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
-0.1051
eV/atom
校正后总能量
-56.9909
eV
原始总能量
-56.9909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0200
eV
费米能级态密度
6.7888
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

LiPmCu4 PmCu2 Li

计算时间

2022-02-04 17:03:19.217949

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: agm003359080).

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 agm003359080
data_agm003359080
_cell_length_a     4.29049
_cell_length_b     7.99418
_cell_length_c     7.99418
_cell_angle_alpha  66.07430
_cell_angle_beta   74.43385
_cell_angle_gamma  74.43385
_cell_volume       237.44316
_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 0.30566 0.69434 1.00000
  Li2 Li 0.50000 0.69434 0.30566 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.70811 0.29189 0.29189 1.00000
  Pm3 Pm 0.29189 0.70811 0.70811 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.66724 0.97921 0.68630 1.00000
  Cu3 Cu 0.33276 0.02079 0.31370 1.00000
  Cu4 Cu 0.66724 0.68630 0.97921 1.00000
  Cu5 Cu 0.33276 0.31370 0.02079 1.00000
  Cu6 Cu 0.87192 0.84195 0.41422 1.00000
  Cu7 Cu 0.12808 0.15805 0.58578 1.00000
  Cu8 Cu 0.87192 0.41422 0.84195 1.00000
  Cu9 Cu 0.12808 0.58578 0.15805 1.00000
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