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Pr2In3Ni

Alexandria ALEX

Alex-ID: agm003428056 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式
Pr2In3Ni
Alex-ID
agm003428056
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
307.92
ų
晶胞参数 a
6.1421
Å
晶胞参数 b
6.1421
Å
晶胞参数 c
9.6786
Å
α 角
113.02
°
β 角
113.02
°
γ 角
76.56
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2In3Ni
Pr
4.00 · 33.3%
In
6.00 · 50.0%
Ni
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0794
eV/atom
形成能
-0.3826
eV/atom
校正后总能量
-51.9129
eV
原始总能量
-51.9129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0426
eV
费米能级态密度
9.6292
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_769_spg69

分解产物

Pr3In5 PrInNi2

计算时间

2022-02-13 18:14:12.508365

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: agm003428056).

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 agm003428056
data_agm003428056
_cell_length_a     6.14205
_cell_length_b     6.14205
_cell_length_c     9.67862
_cell_angle_alpha  113.02022
_cell_angle_beta   113.02022
_cell_angle_gamma  76.55873
_cell_volume       307.92174
_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 0.75000 0.25000 0.50000 1.00000
  Pr2 Pr 0.74770 0.25230 0.00000 1.00000
  Pr3 Pr 0.25000 0.75000 0.50000 1.00000
  Pr4 Pr 0.25230 0.74770 0.00000 1.00000
  In1 In 0.82393 0.82393 0.17518 1.00000
  In2 In 0.64875 0.64875 0.82482 1.00000
  In3 In 0.17607 0.17607 0.82482 1.00000
  In4 In 0.35125 0.35125 0.17518 1.00000
  In5 In 0.17391 0.17391 0.34782 1.00000
  In6 In 0.82609 0.82609 0.65218 1.00000
  Ni1 Ni 0.66906 0.66906 0.33813 1.00000
  Ni2 Ni 0.33094 0.33094 0.66187 1.00000
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