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Pr2Zn5Cu

Alexandria ALEX

Alex-ID: agm005991807 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pr2Zn5Cu
Alex-ID
agm005991807
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
323.32
ų
晶胞参数 a
4.4035
Å
晶胞参数 b
8.5077
Å
晶胞参数 c
8.9347
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Zn5Cu
Pr
4.00 · 25.0%
Zn
10.00 · 62.5%
Cu
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.2735
eV/atom
校正后总能量
-44.6134
eV
原始总能量
-44.6134
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
9.8543
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_146_spg63

分解产物

PrZn2 PrZn3Cu2 PrZn4

计算时间

2023-08-24 11:40:22

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: agm005991807).

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 agm005991807
data_agm005991807
_cell_length_a     4.40346
_cell_length_b     8.50769
_cell_length_c     8.93471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.99844
_cell_volume       323.32005
_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 0.79969 0.59938 0.75000 1.00000
  Pr2 Pr 0.20031 0.40062 0.25000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.18568 0.37137 0.89293 1.00000
  Zn2 Zn 0.81432 0.62863 0.10707 1.00000
  Zn3 Zn 0.18568 0.37137 0.60707 1.00000
  Zn4 Zn 0.81432 0.62863 0.39293 1.00000
  Zn5 Zn 0.35130 0.70260 0.97719 1.00000
  Zn6 Zn 0.64870 0.29740 0.02281 1.00000
  Zn7 Zn 0.35130 0.70260 0.52281 1.00000
  Zn8 Zn 0.64870 0.29740 0.47719 1.00000
  Zn9 Zn 0.59505 0.19010 0.75000 1.00000
  Zn10 Zn 0.40495 0.80990 0.25000 1.00000
  Cu1 Cu 0.44349 0.88699 0.75000 1.00000
  Cu2 Cu 0.55651 0.11301 0.25000 1.00000
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