Pr5(Sn5Ru2)2

Alexandria ALEX

Alex-ID: agm008548876 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Pr5(Sn5Ru2)2

Alex-ID

agm008548876

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

947.51

Å³

晶胞参数 a

4.6501

晶胞参数 b

14.2752

晶胞参数 c

14.2739

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr5(Sn5Ru2)2

10.00 · 26.3%

20.00 · 52.6%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.0087

eV/atom

形成能

-0.5309

eV/atom

校正后总能量

-222.2785

原始总能量

-222.2785

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.0716

总磁矩

0.0000

μB

其他信息

原型 ID

A4B5C10_1_spg127

分解产物

Pr3Sn4 PrSn2Ru PrSn3Ru

计算时间

2025-01-25 03:41:06

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: agm008548876).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008548876
data_agm008548876
_cell_length_a     4.65007
_cell_length_b     14.27522
_cell_length_c     14.27388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       947.51211
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.67582 0.17572 1.00000
  Pr4 Pr 0.50000 0.32418 0.82428 1.00000
  Pr5 Pr 0.50000 0.17582 0.32428 1.00000
  Pr6 Pr 0.50000 0.82418 0.67572 1.00000
  Pr7 Pr 0.50000 0.88632 0.38629 1.00000
  Pr8 Pr 0.50000 0.11368 0.61371 1.00000
  Pr9 Pr 0.50000 0.38632 0.11371 1.00000
  Pr10 Pr 0.50000 0.61368 0.88629 1.00000
  Sn1 Sn 0.00000 0.57003 0.06998 1.00000
  Sn2 Sn 0.00000 0.42997 0.93002 1.00000
  Sn3 Sn 0.00000 0.07003 0.43002 1.00000
  Sn4 Sn 0.00000 0.92997 0.56998 1.00000
  Sn5 Sn 0.00000 0.65530 0.69664 1.00000
  Sn6 Sn 0.00000 0.34470 0.30336 1.00000
  Sn7 Sn 0.00000 0.15530 0.80336 1.00000
  Sn8 Sn 0.00000 0.84470 0.19664 1.00000
  Sn9 Sn 0.00000 0.30347 0.65529 1.00000
  Sn10 Sn 0.00000 0.69653 0.34471 1.00000
  Sn11 Sn 0.00000 0.19653 0.15529 1.00000
  Sn12 Sn 0.00000 0.80347 0.84471 1.00000
  Sn13 Sn 0.50000 0.66386 0.50652 1.00000
  Sn14 Sn 0.50000 0.33614 0.49348 1.00000
  Sn15 Sn 0.50000 0.16386 0.99348 1.00000
  Sn16 Sn 0.50000 0.83614 0.00652 1.00000
  Sn17 Sn 0.50000 0.49344 0.66394 1.00000
  Sn18 Sn 0.50000 0.50656 0.33606 1.00000
  Sn19 Sn 0.50000 0.00656 0.16394 1.00000
  Sn20 Sn 0.50000 0.99344 0.83606 1.00000
  Ru1 Ru 0.00000 0.74747 0.52534 1.00000
  Ru2 Ru 0.00000 0.25253 0.47466 1.00000
  Ru3 Ru 0.00000 0.24747 0.97466 1.00000
  Ru4 Ru 0.00000 0.75253 0.02534 1.00000
  Ru5 Ru 0.00000 0.47467 0.74756 1.00000
  Ru6 Ru 0.00000 0.52533 0.25244 1.00000
  Ru7 Ru 0.00000 0.02533 0.24756 1.00000
  Ru8 Ru 0.00000 0.97467 0.75244 1.00000

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