Pr4AsPS2

Alexandria ALEX

Alex-ID: agm047284446 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

Pr4AsPS2

Alex-ID

agm047284446

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

207.64

Å³

晶胞参数 a

7.2584

晶胞参数 b

7.2584

晶胞参数 c

7.2584

α 角

131.89

β 角

131.89

γ 角

70.40

组成

元素组成（原子分数）

组成信息

化学式

Pr4AsPS2

4.00 · 50.0%

1.00 · 12.5%

2.00 · 25.0%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-1.9731

eV/atom

校正后总能量

-53.2352

原始总能量

-51.9083

电子结构

间接带隙

0.0000

直接带隙

0.0172

费米能级态密度

2.7400

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_39_spg82

分解产物

Pr3As2S Pr2PS Pr3PS2

计算时间

2025-02-03 00:42:05

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: agm047284446).

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 agm047284446
data_agm047284446
_cell_length_a     7.25836
_cell_length_b     7.25836
_cell_length_c     7.25836
_cell_angle_alpha  131.89374
_cell_angle_beta   131.89374
_cell_angle_gamma  70.39691
_cell_volume       207.64242
_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 0.24497 0.24497 0.00000 1.00000
  Pr2 Pr 0.75503 0.75503 0.00000 1.00000
  Pr3 Pr 0.00062 0.50062 0.50000 1.00000
  Pr4 Pr 0.49938 0.99938 0.50000 1.00000
  As1 As 0.75000 0.25000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000

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