Pa3Sb2S

Alexandria ALEX

Alex-ID: agm040320180 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pa3Sb2S

Alex-ID

agm040320180

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

629.08

Å³

晶胞参数 a

13.8721

晶胞参数 b

13.2239

晶胞参数 c

7.2924

α 角

79.36

β 角

69.53

γ 角

31.11

组成

元素组成（原子分数）

组成信息

化学式

Pa3Sb2S

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0425

eV/atom

形成能

-0.9266

eV/atom

校正后总能量

-185.7118

原始总能量

-183.0579

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

43.2707

总磁矩

0.0032

μB

其他信息

原型 ID

AB2C3_2988_spg70

分解产物

Pa3Sb Pa3Sb4 PaS

计算时间

2025-04-14 09:24:15

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: agm040320180).

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 agm040320180
data_agm040320180
_cell_length_a     13.87208
_cell_length_b     13.22394
_cell_length_c     7.29244
_cell_angle_alpha  79.35796
_cell_angle_beta   69.53424
_cell_angle_gamma  31.10780
_cell_volume       629.08404
_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
  Pa1 Pa 0.15626 0.66418 0.37749 1.00000
  Pa2 Pa 0.66418 0.15626 0.80206 1.00000
  Pa3 Pa 0.09374 0.58582 0.87251 1.00000
  Pa4 Pa 0.58582 0.09374 0.44794 1.00000
  Pa5 Pa 0.96021 0.53979 0.53979 1.00000
  Pa6 Pa 0.53979 0.96021 0.96021 1.00000
  Pa7 Pa 0.44794 0.87251 0.58582 1.00000
  Pa8 Pa 0.87251 0.44794 0.09374 1.00000
  Pa9 Pa 0.80206 0.37749 0.66418 1.00000
  Pa10 Pa 0.37749 0.80206 0.15626 1.00000
  Pa11 Pa 0.28979 0.71021 0.71021 1.00000
  Pa12 Pa 0.71021 0.28979 0.28979 1.00000
  Sb1 Sb 0.49367 0.49367 0.00633 1.00000
  Sb2 Sb 0.92186 0.92186 0.07814 1.00000
  Sb3 Sb 0.32814 0.32814 0.17186 1.00000
  Sb4 Sb 0.75633 0.75633 0.24367 1.00000
  Sb5 Sb 0.24367 0.24367 0.75633 1.00000
  Sb6 Sb 0.17186 0.17186 0.32814 1.00000
  Sb7 Sb 0.07814 0.07814 0.92186 1.00000
  Sb8 Sb 0.00633 0.00633 0.49367 1.00000
  S1 S 0.41672 0.41672 0.58328 1.00000
  S2 S 0.83328 0.83328 0.66672 1.00000
  S3 S 0.66672 0.66672 0.83328 1.00000
  S4 S 0.58328 0.58328 0.41672 1.00000

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