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CsPr3Se5

Alexandria ALEX

Alex-ID: agm012748060 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CsPr3Se5
Alex-ID
agm012748060
元素数
3
位点数
36
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,299.50
ų
晶胞参数 a
4.3539
Å
晶胞参数 b
13.0905
Å
晶胞参数 c
22.8004
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
CsPr3Se5
Cs
4.00 · 11.1%
Pr
12.00 · 33.3%
Se
20.00 · 55.6%

能量与稳定性

凸包上方能量
0.0052
eV/atom
形成能
-1.8154
eV/atom
校正后总能量
-196.0008
eV
原始总能量
-196.0008
eV

电子结构

间接带隙
1.4828
eV
直接带隙
1.4828
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_71_spg62

分解产物

CsPrSe2 Pr2Se3

计算时间

2025-03-13 00:40:22

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: agm012748060).

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 agm012748060
data_agm012748060
_cell_length_a     4.35388
_cell_length_b     13.09050
_cell_length_c     22.80035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1299.49538
_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
  Cs1 Cs 0.75000 0.32715 0.60450 1.00000
  Cs2 Cs 0.25000 0.67285 0.39550 1.00000
  Cs3 Cs 0.25000 0.82715 0.89550 1.00000
  Cs4 Cs 0.75000 0.17285 0.10450 1.00000
  Pr1 Pr 0.25000 0.31788 0.33364 1.00000
  Pr2 Pr 0.75000 0.68212 0.66636 1.00000
  Pr3 Pr 0.75000 0.81788 0.16636 1.00000
  Pr4 Pr 0.25000 0.18212 0.83364 1.00000
  Pr5 Pr 0.75000 0.48229 0.20259 1.00000
  Pr6 Pr 0.25000 0.51771 0.79741 1.00000
  Pr7 Pr 0.25000 0.98229 0.29741 1.00000
  Pr8 Pr 0.75000 0.01771 0.70259 1.00000
  Pr9 Pr 0.25000 0.88469 0.54986 1.00000
  Pr10 Pr 0.75000 0.11531 0.45014 1.00000
  Pr11 Pr 0.75000 0.38469 0.95014 1.00000
  Pr12 Pr 0.25000 0.61531 0.04986 1.00000
  Se1 Se 0.75000 0.45914 0.07195 1.00000
  Se2 Se 0.25000 0.54086 0.92805 1.00000
  Se3 Se 0.25000 0.95914 0.42805 1.00000
  Se4 Se 0.75000 0.04086 0.57195 1.00000
  Se5 Se 0.25000 0.26764 0.46096 1.00000
  Se6 Se 0.75000 0.73236 0.53904 1.00000
  Se7 Se 0.75000 0.76764 0.03904 1.00000
  Se8 Se 0.25000 0.23236 0.96096 1.00000
  Se9 Se 0.75000 0.46877 0.33295 1.00000
  Se10 Se 0.25000 0.53123 0.66705 1.00000
  Se11 Se 0.25000 0.96877 0.16705 1.00000
  Se12 Se 0.75000 0.03123 0.83295 1.00000
  Se13 Se 0.25000 0.64814 0.18230 1.00000
  Se14 Se 0.75000 0.35186 0.81770 1.00000
  Se15 Se 0.75000 0.14814 0.31770 1.00000
  Se16 Se 0.25000 0.85186 0.68230 1.00000
  Se17 Se 0.25000 0.16713 0.70369 1.00000
  Se18 Se 0.75000 0.83287 0.29631 1.00000
  Se19 Se 0.75000 0.66713 0.79631 1.00000
  Se20 Se 0.25000 0.33287 0.20369 1.00000
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