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Pr5Sn3H

Alexandria ALEX

Alex-ID: agm006409282 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Pr5Sn3H
Alex-ID
agm006409282
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
514.41
ų
晶胞参数 a
9.3985
Å
晶胞参数 b
9.3985
Å
晶胞参数 c
6.7245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr5Sn3H
Pr
10.00 · 55.6%
Sn
6.00 · 33.3%
H
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-0.7125
eV/atom
校正后总能量
-91.1616
eV
原始总能量
-91.1616
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
12.6097
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C5_127_spg193

分解产物

Pr5Sn3H2 Pr10Sn6H

计算时间

2024-04-07 10:38:18

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: agm006409282).

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 agm006409282
data_agm006409282
_cell_length_a     9.39849
_cell_length_b     9.39849
_cell_length_c     6.72451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       514.40807
_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 0.33333 0.66667 0.00000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Pr3 Pr 0.66667 0.33333 0.00000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
  Pr5 Pr 0.00000 0.24533 0.25000 1.00000
  Pr6 Pr 0.75467 0.75467 0.25000 1.00000
  Pr7 Pr 0.24533 0.00000 0.25000 1.00000
  Pr8 Pr 0.00000 0.75467 0.75000 1.00000
  Pr9 Pr 0.24533 0.24533 0.75000 1.00000
  Pr10 Pr 0.75467 0.00000 0.75000 1.00000
  Sn1 Sn 0.00000 0.60965 0.25000 1.00000
  Sn2 Sn 0.39035 0.39035 0.25000 1.00000
  Sn3 Sn 0.60965 0.00000 0.25000 1.00000
  Sn4 Sn 0.00000 0.39035 0.75000 1.00000
  Sn5 Sn 0.60965 0.60965 0.75000 1.00000
  Sn6 Sn 0.39035 0.00000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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