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Pr2H3Pb

Alexandria ALEX

Alex-ID: agm005808122 · 空间群: C2/m (#12)

基础信息

化学式
Pr2H3Pb
Alex-ID
agm005808122
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
217.24
ų
晶胞参数 a
4.0273
Å
晶胞参数 b
8.8862
Å
晶胞参数 c
8.5717
Å
α 角
131.96
°
β 角
90.00
°
γ 角
103.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2H3Pb
Pr
4.00 · 33.3%
H
6.00 · 50.0%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
-0.5972
eV/atom
校正后总能量
-53.1577
eV
原始总能量
-53.1577
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0335
eV
费米能级态密度
3.7795
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1025_spg12

分解产物

Pr4H9 PrH3 Pr3Pb4

计算时间

2023-07-09 23:58:51.260845

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: agm005808122).

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 agm005808122
data_agm005808122
_cell_length_a     4.02729
_cell_length_b     8.88619
_cell_length_c     8.57167
_cell_angle_alpha  131.96447
_cell_angle_beta   90.00000
_cell_angle_gamma  103.09720
_cell_volume       217.24135
_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 0.51246 0.02492 0.79431 1.00000
  Pr2 Pr 0.48754 0.97508 0.20569 1.00000
  Pr3 Pr 0.17323 0.34645 0.71897 1.00000
  Pr4 Pr 0.82677 0.65355 0.28103 1.00000
  H1 H 0.68165 0.36330 0.90824 1.00000
  H2 H 0.01821 0.03642 0.66784 1.00000
  H3 H 0.40342 0.80684 0.43751 1.00000
  H4 H 0.59658 0.19316 0.56249 1.00000
  H5 H 0.98179 0.96358 0.33216 1.00000
  H6 H 0.31835 0.63670 0.09176 1.00000
  Pb1 Pb 0.16130 0.32260 0.26497 1.00000
  Pb2 Pb 0.83870 0.67740 0.73503 1.00000
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