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PrInSn

Alexandria ALEX

Alex-ID: agm005656906 · 空间群: Cmcm (#63)

基础信息

化学式
PrInSn
Alex-ID
agm005656906
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
172.93
ų
晶胞参数 a
6.1145
Å
晶胞参数 b
6.5290
Å
晶胞参数 c
5.3019
Å
α 角
90.00
°
β 角
125.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrInSn
Pr
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1894
eV/atom
形成能
-0.4060
eV/atom
校正后总能量
-25.5490
eV
原始总能量
-25.5490
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0578
eV
费米能级态密度
2.7267
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7752_spg40

分解产物

PrSn2 Pr3Sn4 PrIn3

计算时间

2023-06-17 16:55:43.002549

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: agm005656906).

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 agm005656906
data_agm005656906
_cell_length_a     6.11451
_cell_length_b     6.52897
_cell_length_c     5.30189
_cell_angle_alpha  90.00000
_cell_angle_beta   125.21419
_cell_angle_gamma  90.00000
_cell_volume       172.92625
_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 0.67168 0.75000 0.84337 1.00000
  Pr2 Pr 0.32832 0.25000 0.15663 1.00000
  In1 In 0.30528 0.75000 0.11057 1.00000
  In2 In 0.69472 0.25000 0.88943 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
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