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PrY3Sn4

Alexandria ALEX

Alex-ID: agm062812633 · 空间群: Pmm2 (#25)

基础信息

化学式
PrY3Sn4
Alex-ID
agm062812633
元素数
3
位点数
8
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
228.12
ų
晶胞参数 a
4.3456
Å
晶胞参数 b
4.5498
Å
晶胞参数 c
11.5376
Å
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
PrY3Sn4
Pr
1.00 · 12.5%
Y
3.00 · 37.5%
Sn
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.7626
eV/atom
校正后总能量
-46.2851
eV
原始总能量
-46.2851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0461
eV
费米能级态密度
5.6943
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_1150_spg47

分解产物

Pr3Sn4 Pr2Y3Sn4 YSn

计算时间

2025-01-19 12:11:48

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: agm062812633).

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 agm062812633
data_agm062812633
_cell_length_a     4.34557
_cell_length_b     4.54982
_cell_length_c     11.53759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.11620
_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 0.50000 0.00000 0.86473 1.00000
  Y1 Y 0.50000 0.50000 0.36530 1.00000
  Y2 Y 0.00000 0.50000 0.63282 1.00000
  Y3 Y 0.00000 0.00000 0.13615 1.00000
  Sn1 Sn 0.50000 0.00000 0.58921 1.00000
  Sn2 Sn 0.50000 0.50000 0.09562 1.00000
  Sn3 Sn 0.00000 0.50000 0.91044 1.00000
  Sn4 Sn 0.00000 0.00000 0.40573 1.00000
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