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Pr5ScIn5

Alexandria ALEX

Alex-ID: agm003673897 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pr5ScIn5
Alex-ID
agm003673897
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
339.52
ų
晶胞参数 a
5.7614
Å
晶胞参数 b
9.4411
Å
晶胞参数 c
7.1350
Å
α 角
112.10
°
β 角
90.00
°
γ 角
107.77
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5ScIn5
Pr
5.00 · 45.5%
Sc
1.00 · 9.1%
In
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2053
eV/atom
形成能
-0.2386
eV/atom
校正后总能量
-46.7240
eV
原始总能量
-46.7240
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.4895
总磁矩
0.0181
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Sc2In Pr4ScIn3 PrIn

计算时间

2022-04-09 17:14:41.831175

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: agm003673897).

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 agm003673897
data_agm003673897
_cell_length_a     5.76142
_cell_length_b     9.44107
_cell_length_c     7.13504
_cell_angle_alpha  112.10376
_cell_angle_beta   90.00000
_cell_angle_gamma  107.76570
_cell_volume       339.51991
_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 0.69169 0.38338 0.19272 1.00000
  Pr2 Pr 0.64195 0.28390 0.64331 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.35805 0.71610 0.35669 1.00000
  Pr5 Pr 0.30831 0.61662 0.80728 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.84176 0.68352 0.05821 1.00000
  In2 In 0.84178 0.68356 0.62520 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.15822 0.31644 0.37480 1.00000
  In5 In 0.15824 0.31648 0.94179 1.00000
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