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Pr2Se3

Alexandria ALEX

Alex-ID: agm002185397 · 空间群: C2/c (#15)

基础信息

化学式
Pr2Se3
Alex-ID
agm002185397
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
335.49
ų
晶胞参数 a
7.3884
Å
晶胞参数 b
7.3814
Å
晶胞参数 c
7.3815
Å
α 角
117.79
°
β 角
99.98
°
γ 角
99.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Se3
Pr
4.00 · 40.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0670
eV/atom
形成能
-1.8319
eV/atom
校正后总能量
-58.3981
eV
原始总能量
-58.3981
eV

电子结构

间接带隙
1.5481
eV
直接带隙
1.6522
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_33_spg15

分解产物

Pr2Se3

计算时间

2018-06-09 20:32:04

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: agm002185397).

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 agm002185397
data_agm002185397
_cell_length_a     7.38844
_cell_length_b     7.38137
_cell_length_c     7.38146
_cell_angle_alpha  117.78689
_cell_angle_beta   99.98396
_cell_angle_gamma  99.98261
_cell_volume       335.49134
_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 0.00073 0.99569 0.00405 1.00000
  Pr2 Pr 0.50071 0.17104 0.82871 1.00000
  Pr3 Pr 0.50071 0.82145 0.17828 1.00000
  Pr4 Pr 0.00073 0.34529 0.65447 1.00000
  Se1 Se 0.74551 0.21786 0.23038 1.00000
  Se2 Se 0.75593 0.94888 0.60238 1.00000
  Se3 Se 0.75077 0.58338 0.91646 1.00000
  Se4 Se 0.25591 0.76937 0.78189 1.00000
  Se5 Se 0.24551 0.39735 0.05084 1.00000
  Se6 Se 0.25077 0.08344 0.41639 1.00000
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