PrS5

Alexandria ALEX

Alex-ID: agm032242823 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

PrS5

Alex-ID

agm032242823

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

712.74

Å³

晶胞参数 a

7.7917

晶胞参数 b

7.7917

晶胞参数 c

15.8954

α 角

72.84

β 角

107.16

γ 角

128.59

组成

元素组成（原子分数）

组成信息

化学式

PrS5

4.00 · 16.7%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0724

eV/atom

形成能

-1.2779

eV/atom

校正后总能量

-132.3537

原始总能量

-119.0844

电子结构

间接带隙

0.9681

直接带隙

0.9681

费米能级态密度

-0.0632

总磁矩

0.0000

μB

其他信息

原型 ID

AB5_1824_spg15

分解产物

PrS2 PrS18

计算时间

2024-12-09 21:39:53

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: agm032242823).

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 agm032242823
data_agm032242823
_cell_length_a     7.79165
_cell_length_b     7.79165
_cell_length_c     15.89544
_cell_angle_alpha  72.84403
_cell_angle_beta   107.15597
_cell_angle_gamma  128.58770
_cell_volume       712.73832
_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 0.88493 0.71966 0.41199 1.00000
  Pr2 Pr 0.11507 0.28034 0.58801 1.00000
  Pr3 Pr 0.28034 0.11507 0.91199 1.00000
  Pr4 Pr 0.71966 0.88493 0.08801 1.00000
  S1 S 0.59058 0.79980 0.25981 1.00000
  S2 S 0.54024 0.24558 0.46524 1.00000
  S3 S 0.45976 0.75442 0.53476 1.00000
  S4 S 0.40942 0.20020 0.74019 1.00000
  S5 S 0.20020 0.40942 0.75981 1.00000
  S6 S 0.75442 0.45976 0.96524 1.00000
  S7 S 0.24558 0.54024 0.03476 1.00000
  S8 S 0.79980 0.59058 0.24019 1.00000
  S9 S 0.23834 0.07961 0.51027 1.00000
  S10 S 0.79465 0.39184 0.56849 1.00000
  S11 S 0.76166 0.92039 0.48973 1.00000
  S12 S 0.20535 0.60816 0.43151 1.00000
  S13 S 0.09883 0.92619 0.74003 1.00000
  S14 S 0.92619 0.09883 0.75997 1.00000
  S15 S 0.60816 0.20535 0.06849 1.00000
  S16 S 0.92039 0.76166 0.01027 1.00000
  S17 S 0.39184 0.79465 0.93151 1.00000
  S18 S 0.07961 0.23834 0.98973 1.00000
  S19 S 0.90117 0.07381 0.25997 1.00000
  S20 S 0.07381 0.90117 0.24003 1.00000

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