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Pr2Cu12Ni5

Alexandria ALEX

Alex-ID: agm005677562 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pr2Cu12Ni5
Alex-ID
agm005677562
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
263.13
ų
晶胞参数 a
6.4514
Å
晶胞参数 b
6.4514
Å
晶胞参数 c
6.4514
Å
α 角
83.11
°
β 角
83.11
°
γ 角
83.11
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Cu12Ni5
Pr
2.00 · 10.5%
Cu
12.00 · 63.2%
Ni
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
-0.0874
eV/atom
校正后总能量
-90.0672
eV
原始总能量
-90.0672
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
11.5706
总磁矩
0.0003
μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

PrCu2Ni3 PrCu3Ni2 Cu

计算时间

2023-06-26 01:37:10.048810

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: agm005677562).

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 agm005677562
data_agm005677562
_cell_length_a     6.45137
_cell_length_b     6.45137
_cell_length_c     6.45137
_cell_angle_alpha  83.11298
_cell_angle_beta   83.11297
_cell_angle_gamma  83.11298
_cell_volume       263.12530
_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
  Pr1 Pr 0.66723 0.66723 0.66723 1.00000
  Pr2 Pr 0.33277 0.33277 0.33277 1.00000
  Cu1 Cu 0.28840 0.71160 0.00000 1.00000
  Cu2 Cu 0.71160 0.00000 0.28840 1.00000
  Cu3 Cu 1.00000 0.28840 0.71160 1.00000
  Cu4 Cu 0.71160 0.28840 1.00000 1.00000
  Cu5 Cu 0.28840 1.00000 0.71160 1.00000
  Cu6 Cu 0.00000 0.71160 0.28840 1.00000
  Cu7 Cu 0.34308 0.34308 0.84929 1.00000
  Cu8 Cu 0.34308 0.84929 0.34308 1.00000
  Cu9 Cu 0.84929 0.34308 0.34308 1.00000
  Cu10 Cu 0.65692 0.15071 0.65692 1.00000
  Cu11 Cu 0.65692 0.65692 0.15071 1.00000
  Cu12 Cu 0.15071 0.65692 0.65692 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Ni4 Ni 0.90198 0.90198 0.90198 1.00000
  Ni5 Ni 0.09802 0.09802 0.09802 1.00000
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