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La(PrCu3)2

Alexandria ALEX

Alex-ID: agm017367507 · 空间群: R-3m (#166)

基础信息

化学式
La(PrCu3)2
Alex-ID
agm017367507
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
184.43
ų
晶胞参数 a
5.7580
Å
晶胞参数 b
5.7580
Å
晶胞参数 c
5.7580
Å
α 角
80.93
°
β 角
80.93
°
γ 角
80.93
°

组成

元素组成(原子分数)
组成信息
化学式
La(PrCu3)2
La
1.00 · 11.1%
Pr
2.00 · 22.2%
Cu
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.1648
eV/atom
校正后总能量
-40.9382
eV
原始总能量
-40.9382
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
6.3176
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_304_spg2

分解产物

La(PrCu3)2

计算时间

2025-02-23 06:15:04

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: agm017367507).

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 agm017367507
data_agm017367507
_cell_length_a     5.75795
_cell_length_b     5.75795
_cell_length_c     5.75795
_cell_angle_alpha  80.93343
_cell_angle_beta   80.93343
_cell_angle_gamma  80.93343
_cell_volume       184.42575
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.66668 0.66668 0.66668 1.00000
  Pr2 Pr 0.33332 0.33332 0.33332 1.00000
  Cu1 Cu 0.50000 0.16721 0.83279 1.00000
  Cu2 Cu 0.16721 0.83279 0.50000 1.00000
  Cu3 Cu 0.50000 0.83279 0.16721 1.00000
  Cu4 Cu 0.16721 0.50000 0.83279 1.00000
  Cu5 Cu 0.83279 0.16721 0.50000 1.00000
  Cu6 Cu 0.83279 0.50000 0.16721 1.00000
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