Pa2PbS6

Alexandria ALEX

Alex-ID: agm005644136 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pa2PbS6

Alex-ID

agm005644136

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

288.48

Å³

晶胞参数 a

6.9555

晶胞参数 b

6.9527

晶胞参数 c

7.5023

α 角

76.66

β 角

76.65

γ 角

117.43

组成

元素组成（原子分数）

组成信息

化学式

Pa2PbS6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0101

eV/atom

形成能

-1.7631

eV/atom

校正后总能量

-63.3382

原始总能量

-59.3574

电子结构

间接带隙

1.6455

直接带隙

1.6522

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1924_spg12

分解产物

Pa2PbS6

计算时间

2023-07-09 16:49:43.778043

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: agm005644136).

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 agm005644136
data_agm005644136
_cell_length_a     6.95552
_cell_length_b     6.95269
_cell_length_c     7.50228
_cell_angle_alpha  76.66361
_cell_angle_beta   76.64794
_cell_angle_gamma  117.42688
_cell_volume       288.47604
_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 0.32961 0.17027 0.50004 1.00000
  Pa2 Pa 0.67039 0.82973 0.49996 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  S1 S 0.89374 0.02988 0.71075 1.00000
  S2 S 0.47124 0.60650 0.28865 1.00000
  S3 S 0.10626 0.97012 0.28925 1.00000
  S4 S 0.52876 0.39350 0.71135 1.00000
  S5 S 0.29434 0.79428 0.73286 1.00000
  S6 S 0.70566 0.20572 0.26714 1.00000

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