P3PbS9

Alexandria ALEX

Alex-ID: agm006014247 · 空间群: C222_1 (#20)

Alexandria Database API

基础信息

化学式

P3PbS9

Alex-ID

agm006014247

元素数

位点数

空间群

C222_1 (#20)

晶系

orthorhombic

体积

718.03

Å³

晶胞参数 a

8.9442

晶胞参数 b

8.9442

晶胞参数 c

9.0700

α 角

90.00

β 角

90.00

γ 角

98.28

组成

元素组成（原子分数）

组成信息

化学式

P3PbS9

6.00 · 23.1%

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.1385

eV/atom

形成能

-0.5731

eV/atom

校正后总能量

-129.0694

原始总能量

-117.1271

电子结构

间接带隙

0.4126

直接带隙

0.4375

费米能级态密度

0.8171

总磁矩

2.0373

μB

其他信息

原型 ID

AB3C9_436_spg20

分解产物

P2S5 P2S7 PPbS3

计算时间

2023-08-10 10:48:25.791389

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: agm006014247).

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 agm006014247
data_agm006014247
_cell_length_a     8.94422
_cell_length_b     8.94422
_cell_length_c     9.06996
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  98.27769
_cell_volume       718.02908
_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
  P1 P 0.18833 0.84828 0.07304 1.00000
  P2 P 0.81167 0.15172 0.57304 1.00000
  P3 P 0.84828 0.18833 0.92696 1.00000
  P4 P 0.15172 0.81167 0.42696 1.00000
  P5 P 0.25053 0.25053 0.00000 1.00000
  P6 P 0.74947 0.74947 0.50000 1.00000
  Pb1 Pb 0.74581 0.74581 1.00000 1.00000
  Pb2 Pb 0.25419 0.25419 0.50000 1.00000
  S1 S 0.25374 0.02552 0.91905 1.00000
  S2 S 0.74626 0.97448 0.41905 1.00000
  S3 S 0.02552 0.25374 0.08095 1.00000
  S4 S 0.97448 0.74626 0.58095 1.00000
  S5 S 0.30831 0.36832 0.81812 1.00000
  S6 S 0.69169 0.63168 0.31812 1.00000
  S7 S 0.36832 0.30831 0.18188 1.00000
  S8 S 0.63168 0.69169 0.68188 1.00000
  S9 S 0.21520 0.61807 0.35309 1.00000
  S10 S 0.78480 0.38193 0.85309 1.00000
  S11 S 0.61807 0.21520 0.64691 1.00000
  S12 S 0.38193 0.78480 0.14691 1.00000
  S13 S 0.30929 0.95104 0.53651 1.00000
  S14 S 0.69071 0.04896 0.03651 1.00000
  S15 S 0.95104 0.30929 0.46349 1.00000
  S16 S 0.04896 0.69071 0.96349 1.00000
  S17 S 0.06466 0.93534 0.25000 1.00000
  S18 S 0.93534 0.06466 0.75000 1.00000

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