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Pr4CdIn3

Alexandria ALEX

Alex-ID: agm017294471 · 空间群: I4/mmm (#139)

基础信息

化学式
Pr4CdIn3
Alex-ID
agm017294471
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
237.85
ų
晶胞参数 a
8.7900
Å
晶胞参数 b
8.7900
Å
晶胞参数 c
8.7900
Å
α 角
143.59
°
β 角
143.59
°
γ 角
52.44
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4CdIn3
Pr
4.00 · 50.0%
Cd
1.00 · 12.5%
In
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-0.4390
eV/atom
校正后总能量
-31.8806
eV
原始总能量
-31.8806
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
8.1708
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Pr6CdIn5 Pr2CdIn

计算时间

2024-10-26 13:27:11.229429

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: agm017294471).

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 agm017294471
data_agm017294471
_cell_length_a     8.78995
_cell_length_b     8.78995
_cell_length_c     8.78995
_cell_angle_alpha  143.59125
_cell_angle_beta   143.59125
_cell_angle_gamma  52.43896
_cell_volume       237.85240
_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 0.37582 0.87582 0.50000 1.00000
  Pr2 Pr 0.62418 0.12418 0.50000 1.00000
  Pr3 Pr 0.12418 0.62418 0.50000 1.00000
  Pr4 Pr 0.87582 0.37582 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.74838 0.74838 0.00000 1.00000
  In3 In 0.25162 0.25162 0.00000 1.00000
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