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Pr6Zn2Ni

Alexandria ALEX

Alex-ID: agm003494572 · 空间群: P2_1/c (#14)

基础信息

化学式
Pr6Zn2Ni
Alex-ID
agm003494572
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
531.94
ų
晶胞参数 a
6.2777
Å
晶胞参数 b
8.1898
Å
晶胞参数 c
10.3477
Å
α 角
90.00
°
β 角
90.93
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6Zn2Ni
Pr
12.00 · 66.7%
Zn
4.00 · 22.2%
Ni
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1063
eV/atom
形成能
-0.0954
eV/atom
校正后总能量
-75.8055
eV
原始总能量
-75.8055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
24.0413
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_1285_spg14

分解产物

Pr2Zn Pr4Zn3 Pr7ZnNi2

计算时间

2022-03-10 09:42:58.064040

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: agm003494572).

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 agm003494572
data_agm003494572
_cell_length_a     6.27772
_cell_length_b     8.18976
_cell_length_c     10.34772
_cell_angle_alpha  90.00000
_cell_angle_beta   90.92648
_cell_angle_gamma  90.00000
_cell_volume       531.93810
_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 0.87806 0.96720 0.24881 1.00000
  Pr2 Pr 0.85507 0.65960 0.55320 1.00000
  Pr3 Pr 0.86058 0.69185 0.95043 1.00000
  Pr4 Pr 0.63942 0.19185 0.54957 1.00000
  Pr5 Pr 0.64493 0.15960 0.94680 1.00000
  Pr6 Pr 0.62194 0.46720 0.25119 1.00000
  Pr7 Pr 0.12194 0.03280 0.75119 1.00000
  Pr8 Pr 0.14493 0.34040 0.44680 1.00000
  Pr9 Pr 0.13942 0.30815 0.04957 1.00000
  Pr10 Pr 0.36058 0.80815 0.45043 1.00000
  Pr11 Pr 0.35507 0.84040 0.05320 1.00000
  Pr12 Pr 0.37806 0.53280 0.74881 1.00000
  Zn1 Zn 0.91263 0.38482 0.76385 1.00000
  Zn2 Zn 0.58737 0.88482 0.73615 1.00000
  Zn3 Zn 0.41263 0.11518 0.26385 1.00000
  Zn4 Zn 0.08737 0.61518 0.23615 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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