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Pr6In5Sn

Alexandria ALEX

Alex-ID: agm006089073 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pr6In5Sn
Alex-ID
agm006089073
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
356.51
ų
晶胞参数 a
5.5377
Å
晶胞参数 b
9.5954
Å
晶胞参数 c
9.5954
Å
α 角
120.57
°
β 角
106.82
°
γ 角
106.82
°

组成

元素组成（原子分数）
组成信息
化学式
Pr6In5Sn
Pr
6.00 · 50.0%
Sn
1.00 · 8.3%
In
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0256
eV/atom
形成能
-0.5042
eV/atom
校正后总能量
-52.6052
eV
原始总能量
-52.6052
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
3.9382
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

PrIn Pr4Sn3 Pr3In5

计算时间

2023-08-28 09:18:34.448226

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: agm006089073).

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 agm006089073
data_agm006089073
_cell_length_a     5.53768
_cell_length_b     9.59537
_cell_length_c     9.59537
_cell_angle_alpha  120.56593
_cell_angle_beta   106.81504
_cell_angle_gamma  106.81504
_cell_volume       356.50767
_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 0.24791 0.08294 0.41295 1.00000
  Pr2 Pr 0.75209 0.58705 0.91706 1.00000
  Pr3 Pr 0.74653 0.24653 0.24653 1.00000
  Pr4 Pr 0.25347 0.75347 0.75347 1.00000
  Pr5 Pr 0.24791 0.41295 0.08294 1.00000
  Pr6 Pr 0.75209 0.91706 0.58705 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.17189 0.82811 1.00000
  In2 In 0.00000 0.33364 0.66636 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66636 0.33364 1.00000
  In5 In 0.50000 0.82811 0.17189 1.00000
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