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PrSnRu

Alexandria ALEX

Alex-ID: agm070122274 · 空间群: I4/mmm (#139)

基础信息

化学式
PrSnRu
Alex-ID
agm070122274
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
148.86
ų
晶胞参数 a
4.5648
Å
晶胞参数 b
4.5648
Å
晶胞参数 c
7.8375
Å
α 角
73.09
°
β 角
106.91
°
γ 角
90.01
°

组成

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

能量与稳定性

凸包上方能量
0.0044
eV/atom
形成能
-0.5283
eV/atom
校正后总能量
-39.2949
eV
原始总能量
-39.2949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
2.8556
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_25_spg12

分解产物

PrSnRu

计算时间

2024-12-11 23:25:38

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: agm070122274).

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 agm070122274
data_agm070122274
_cell_length_a     4.56480
_cell_length_b     4.56480
_cell_length_c     7.83746
_cell_angle_alpha  73.08991
_cell_angle_beta   106.91009
_cell_angle_gamma  90.01009
_cell_volume       148.85785
_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 0.63967 0.36033 0.27953 1.00000
  Pr2 Pr 0.36033 0.63967 0.72047 1.00000
  Sn1 Sn 0.11186 0.88814 0.22389 1.00000
  Sn2 Sn 0.88814 0.11186 0.77611 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
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