Pr6SiP2Se3

Alexandria ALEX

Alex-ID: agm004598643 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr6SiP2Se3

Alex-ID

agm004598643

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

329.06

Å³

晶胞参数 a

4.2450

晶胞参数 b

8.5664

晶胞参数 c

9.5701

α 角

103.79

β 角

102.81

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6SiP2Se3

6.00 · 50.0%

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0092

eV/atom

形成能

-1.6117

eV/atom

校正后总能量

-74.7580

原始总能量

-74.7580

电子结构

间接带隙

0.0000

直接带隙

0.0350

费米能级态密度

4.0760

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Pr2PSe Pr3SiSe2 PrSi

计算时间

2022-06-29 19:17:35.316584

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: agm004598643).

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 agm004598643
data_agm004598643
_cell_length_a     4.24504
_cell_length_b     8.56641
_cell_length_c     9.57009
_cell_angle_alpha  103.78599
_cell_angle_beta   102.81401
_cell_angle_gamma  90.00000
_cell_volume       329.05758
_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 0.33667 0.90728 0.67335 1.00000
  Pr2 Pr 0.67074 0.57305 0.34147 1.00000
  Pr3 Pr 0.66333 0.09272 0.32665 1.00000
  Pr4 Pr 0.00351 0.24337 0.00701 1.00000
  Pr5 Pr 0.99649 0.75663 0.99299 1.00000
  Pr6 Pr 0.32926 0.42695 0.65853 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  P1 P 0.83249 0.66528 0.66499 1.00000
  P2 P 0.16751 0.33472 0.33501 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83297 0.16794 0.66594 1.00000
  Se3 Se 0.16703 0.83206 0.33406 1.00000

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