PrPS4

Alexandria ALEX

Alex-ID: agm003735751 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

PrPS4

Alex-ID

agm003735751

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

300.93

Å³

晶胞参数 a

5.8790

晶胞参数 b

7.4585

晶胞参数 c

9.0034

α 角

90.00

β 角

90.00

γ 角

130.34

组成

元素组成（原子分数）

组成信息

化学式

PrPS4

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0728

eV/atom

形成能

-1.4406

eV/atom

校正后总能量

-70.6947

原始总能量

-65.3870

电子结构

间接带隙

1.3378

直接带隙

1.3378

费米能级态密度

-0.0004

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_1246_spg11

分解产物

PrPS4

计算时间

2022-05-04 17:02:29.841913

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: agm003735751).

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 agm003735751
data_agm003735751
_cell_length_a     5.87905
_cell_length_b     7.45848
_cell_length_c     9.00340
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.33685
_cell_volume       300.92762
_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 0.95934 0.63863 0.75000 1.00000
  Pr2 Pr 0.04066 0.36137 0.25000 1.00000
  P1 P 0.94751 0.12575 0.75000 1.00000
  P2 P 0.05249 0.87425 0.25000 1.00000
  S1 S 0.58942 0.77355 0.75000 1.00000
  S2 S 0.41058 0.22645 0.25000 1.00000
  S3 S 0.31831 0.15750 0.75000 1.00000
  S4 S 0.68169 0.84250 0.25000 1.00000
  S5 S 0.07225 0.70475 0.07533 1.00000
  S6 S 0.92775 0.29525 0.57533 1.00000
  S7 S 0.07225 0.70475 0.42467 1.00000
  S8 S 0.92775 0.29525 0.92467 1.00000

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