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Pr2Sn4Pd5

Alexandria ALEX

Alex-ID: agm003365633 · 空间群: Fmmm (#69)

基础信息

化学式
Pr2Sn4Pd5
Alex-ID
agm003365633
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
249.68
ų
晶胞参数 a
5.9165
Å
晶胞参数 b
5.9479
Å
晶胞参数 c
8.6968
Å
α 角
80.26
°
β 角
70.11
°
γ 角
60.17
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Sn4Pd5
Pr
2.00 · 18.2%
Sn
4.00 · 36.4%
Pd
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1345
eV/atom
形成能
-0.6234
eV/atom
校正后总能量
-58.4011
eV
原始总能量
-58.4011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
6.6591
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_154_spg69

分解产物

Pr2(SnPd3)3 Pr(SnPd)2 SnPd2

计算时间

2022-02-05 11:15:58.496932

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: agm003365633).

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 agm003365633
data_agm003365633
_cell_length_a     5.91645
_cell_length_b     5.94790
_cell_length_c     8.69684
_cell_angle_alpha  80.26012
_cell_angle_beta   70.11401
_cell_angle_gamma  60.17477
_cell_volume       249.67717
_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 0.85419 0.00000 0.29161 1.00000
  Pr2 Pr 0.14581 0.00000 0.70839 1.00000
  Sn1 Sn 0.47374 0.30975 0.74277 1.00000
  Sn2 Sn 0.52626 0.69025 0.25723 1.00000
  Sn3 Sn 0.21651 0.30975 0.25723 1.00000
  Sn4 Sn 0.78349 0.69025 0.74277 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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