Pr4SeS3

Alexandria ALEX

Alex-ID: agm017334913 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式

Pr4SeS3

Alex-ID

agm017334913

元素数

位点数

空间群

Pmmm (#47)

晶系

orthorhombic

体积

201.85

Å³

晶胞参数 a

4.1251

晶胞参数 b

5.8625

晶胞参数 c

8.3468

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

Pr4SeS3

4.00 · 50.0%

1.00 · 12.5%

3.00 · 37.5%

能量与稳定性

凸包上方能量

0.0200

eV/atom

形成能

-2.2111

eV/atom

校正后总能量

-52.6975

原始总能量

-50.7071

电子结构

间接带隙

0.0000

直接带隙

0.0187

费米能级态密度

4.2205

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_668_spg6

分解产物

Pr5SeS4 Pr2SeS

计算时间

2025-03-13 01:15:21

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: agm017334913).

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 agm017334913
data_agm017334913
_cell_length_a     4.12512
_cell_length_b     5.86250
_cell_length_c     8.34679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       201.85478
_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 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.73822 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.26178 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.25045 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.74955 1.00000

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