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Pr2Zn5Ni2Rh

Alexandria ALEX

Alex-ID: agm005140283 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Pr2Zn5Ni2Rh
Alex-ID
agm005140283
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
352.90
ų
晶胞参数 a
3.9783
Å
晶胞参数 b
9.4184
Å
晶胞参数 c
9.4184
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2Zn5Ni2Rh
Pr
4.00 · 20.0%
Zn
10.00 · 50.0%
Ni
4.00 · 20.0%
Rh
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1511
eV/atom
形成能
-0.2740
eV/atom
校正后总能量
-75.2362
eV
原始总能量
-75.2362
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
12.8979
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_50_spg127

分解产物

PrZn2Rh PrZn3Ni2

计算时间

2022-07-15 02:14:16.206770

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: agm005140283).

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 agm005140283
data_agm005140283
_cell_length_a     3.97834
_cell_length_b     9.41839
_cell_length_c     9.41839
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.90340
_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 0.00000 0.68631 0.18631 1.00000
  Pr2 Pr 0.00000 0.31369 0.81369 1.00000
  Pr3 Pr 0.00000 0.18631 0.31369 1.00000
  Pr4 Pr 0.00000 0.81369 0.68631 1.00000
  Zn1 Zn 0.50000 0.19609 0.04996 1.00000
  Zn2 Zn 0.50000 0.80391 0.95004 1.00000
  Zn3 Zn 0.50000 0.04996 0.80391 1.00000
  Zn4 Zn 0.50000 0.69609 0.45004 1.00000
  Zn5 Zn 0.50000 0.95004 0.19609 1.00000
  Zn6 Zn 0.50000 0.30391 0.54996 1.00000
  Zn7 Zn 0.50000 0.54996 0.69609 1.00000
  Zn8 Zn 0.50000 0.45004 0.30391 1.00000
  Zn9 Zn 0.50000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.10860 0.60860 1.00000
  Ni2 Ni 0.00000 0.89140 0.39140 1.00000
  Ni3 Ni 0.00000 0.60860 0.89140 1.00000
  Ni4 Ni 0.00000 0.39140 0.10860 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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