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LiPmCu

Alexandria ALEX

Alex-ID: agm005674289 · 空间群: P-62m (#189)

基础信息

化学式
LiPmCu
Alex-ID
agm005674289
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
381.97
ų
晶胞参数 a
7.4347
Å
晶胞参数 b
8.4230
Å
晶胞参数 c
8.4230
Å
α 角
56.85
°
β 角
63.81
°
γ 角
63.81
°

组成

元素组成(原子分数)
组成信息
化学式
LiPmCu
Li
6.00 · 33.3%
Pm
6.00 · 33.3%
Cu
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0511
eV/atom
形成能
-0.0631
eV/atom
校正后总能量
-66.0828
eV
原始总能量
-66.0828
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
14.2347
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

PmCu Li

计算时间

2023-06-17 18:34:34.862515

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: agm005674289).

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 agm005674289
data_agm005674289
_cell_length_a     7.43466
_cell_length_b     8.42303
_cell_length_c     8.42304
_cell_angle_alpha  56.84590
_cell_angle_beta   63.81130
_cell_angle_gamma  63.81130
_cell_volume       381.97158
_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 0.98508 1.00000 0.00000 1.00000
  Li2 Li 0.98508 0.50000 0.50000 1.00000
  Li3 Li 0.75325 0.38425 0.38432 1.00000
  Li4 Li 0.52182 0.61575 0.61568 1.00000
  Li5 Li 0.52182 0.11568 0.11575 1.00000
  Li6 Li 0.75325 0.88432 0.88425 1.00000
  Pm1 Pm 0.16795 0.04273 0.54273 1.00000
  Pm2 Pm 0.75342 0.95727 0.45727 1.00000
  Pm3 Pm 0.33835 0.74999 0.24999 1.00000
  Pm4 Pm 0.33832 0.25001 0.75001 1.00000
  Pm5 Pm 0.75340 0.45725 0.95725 1.00000
  Pm6 Pm 0.16791 0.54275 0.04275 1.00000
  Cu1 Cu 0.75358 0.24999 0.74999 1.00000
  Cu2 Cu 0.75355 0.75001 0.25001 1.00000
  Cu3 Cu 0.08617 0.16703 0.16702 1.00000
  Cu4 Cu 0.42023 0.83297 0.83298 1.00000
  Cu5 Cu 0.42023 0.33298 0.33297 1.00000
  Cu6 Cu 0.08617 0.66702 0.66703 1.00000
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