Pr5Se4NO2

Alexandria ALEX

Alex-ID: agm020073703 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr5Se4NO2

Alex-ID

agm020073703

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

560.99

Å³

晶胞参数 a

8.3227

晶胞参数 b

8.3227

晶胞参数 c

17.2370

α 角

78.89

β 角

101.11

γ 角

151.35

组成

元素组成（原子分数）

组成信息

化学式

Pr5Se4NO2

10.00 · 41.7%

8.00 · 33.3%

2.00 · 8.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0117

eV/atom

形成能

-2.4176

eV/atom

校正后总能量

-169.5249

原始总能量

-166.7158

电子结构

间接带隙

1.2057

直接带隙

1.5078

费米能级态密度

-0.0034

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D5_13_spg12

分解产物

Pr3Se3N Pr2SeO2

计算时间

2024-12-05 14:03:17

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: agm020073703).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020073703
data_agm020073703
_cell_length_a     8.32271
_cell_length_b     8.32271
_cell_length_c     17.23702
_cell_angle_alpha  78.88708
_cell_angle_beta   101.11292
_cell_angle_gamma  151.35146
_cell_volume       560.98894
_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 0.12047 0.87953 0.52642 1.00000
  Pr2 Pr 0.87953 0.12047 0.47358 1.00000
  Pr3 Pr 0.48439 0.51561 0.33773 1.00000
  Pr4 Pr 0.51561 0.48439 0.66227 1.00000
  Pr5 Pr 0.23653 0.76347 0.29615 1.00000
  Pr6 Pr 0.76347 0.23653 0.70385 1.00000
  Pr7 Pr 0.42370 0.57630 0.90946 1.00000
  Pr8 Pr 0.57630 0.42370 0.09054 1.00000
  Pr9 Pr 0.13627 0.86373 0.91795 1.00000
  Pr10 Pr 0.86373 0.13627 0.08205 1.00000
  Se1 Se 0.31945 0.68055 0.59601 1.00000
  Se2 Se 0.68055 0.31945 0.40399 1.00000
  Se3 Se 0.15292 0.84708 0.74608 1.00000
  Se4 Se 0.84708 0.15292 0.25392 1.00000
  Se5 Se 0.04925 0.95075 0.21773 1.00000
  Se6 Se 0.95075 0.04925 0.78227 1.00000
  Se7 Se 0.21460 0.78540 0.09507 1.00000
  Se8 Se 0.78540 0.21460 0.90493 1.00000
  N1 N 0.42814 0.57186 0.04847 1.00000
  N2 N 0.57186 0.42814 0.95153 1.00000
  O1 O 0.00468 0.99532 0.41672 1.00000
  O2 O 0.99532 0.00468 0.58328 1.00000
  O3 O 0.36562 0.63438 0.40473 1.00000
  O4 O 0.63438 0.36562 0.59527 1.00000

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