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Pr3Ag4Sn4H

Alexandria ALEX

Alex-ID: agm073034147 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pr3Ag4Sn4H
Alex-ID
agm073034147
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
311.78
ų
晶胞参数 a
9.5990
Å
晶胞参数 b
9.5990
Å
晶胞参数 c
9.5990
Å
α 角
153.55
°
β 角
127.17
°
γ 角
60.03
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Ag4Sn4H
Pr
3.00 · 25.0%
Ag
4.00 · 33.3%
Sn
4.00 · 33.3%
H
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3864
eV/atom
形成能
-0.1372
eV/atom
校正后总能量
-46.6542
eV
原始总能量
-46.6542
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0226
eV
费米能级态密度
8.0122
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D4_33_spg71

分解产物

Pr3(AgSn)4 Pr2Sn5 Ag3Sn PrH3

计算时间

2024-10-29 00:50:58

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: agm073034147).

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 agm073034147
data_agm073034147
_cell_length_a     9.59897
_cell_length_b     9.59897
_cell_length_c     9.59897
_cell_angle_alpha  153.54856
_cell_angle_beta   127.17135
_cell_angle_gamma  60.03222
_cell_volume       311.78106
_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 0.31955 0.31955 0.00000 1.00000
  Pr2 Pr 0.68045 0.68045 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.32272 0.11801 0.20471 1.00000
  Ag2 Ag 0.67728 0.88199 0.79529 1.00000
  Ag3 Ag 0.91330 0.11801 0.79529 1.00000
  Ag4 Ag 0.08670 0.88199 0.20471 1.00000
  Sn1 Sn 0.65811 0.50000 0.15811 1.00000
  Sn2 Sn 0.34189 0.50000 0.84189 1.00000
  Sn3 Sn 0.81195 0.31195 0.50000 1.00000
  Sn4 Sn 0.18805 0.68805 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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