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K2PbS2

Alexandria ALEX

Alex-ID: agm070907714 · 空间群: Pnma (#62)

基础信息

化学式
K2PbS2
Alex-ID
agm070907714
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
716.86
ų
晶胞参数 a
12.3822
Å
晶胞参数 b
4.3259
Å
晶胞参数 c
14.0610
Å
α 角
72.14
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
K2PbS2
K
8.00 · 40.0%
Pb
4.00 · 20.0%
S
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.1612
eV/atom
校正后总能量
-79.8951
eV
原始总能量
-74.5874
eV

电子结构

间接带隙
1.8022
eV
直接带隙
1.8359
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_5862_spg136

分解产物

K2PbS2

计算时间

2024-10-26 07:52:12.348574

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: agm070907714).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm070907714
data_agm070907714
_cell_length_a     12.38216
_cell_length_b     4.32594
_cell_length_c     14.06101
_cell_angle_alpha  72.13705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       716.86274
_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
  K1 K 0.64403 0.02357 0.72721 1.00000
  K2 K 0.14403 0.97643 0.77279 1.00000
  K3 K 0.35597 0.97643 0.27279 1.00000
  K4 K 0.85597 0.02357 0.22721 1.00000
  K5 K 0.59956 0.34549 0.40411 1.00000
  K6 K 0.09956 0.65451 0.09589 1.00000
  K7 K 0.90044 0.34549 0.90411 1.00000
  K8 K 0.40044 0.65451 0.59589 1.00000
  Pb1 Pb 0.37275 0.33861 0.91224 1.00000
  Pb2 Pb 0.87275 0.66139 0.58776 1.00000
  Pb3 Pb 0.62725 0.66139 0.08776 1.00000
  Pb4 Pb 0.12725 0.33861 0.41224 1.00000
  S1 S 0.66379 0.68507 0.56500 1.00000
  S2 S 0.16379 0.31493 0.93500 1.00000
  S3 S 0.33621 0.31493 0.43500 1.00000
  S4 S 0.83621 0.68507 0.06500 1.00000
  S5 S 0.60622 0.03029 0.21911 1.00000
  S6 S 0.10622 0.96971 0.28089 1.00000
  S7 S 0.89378 0.03029 0.71911 1.00000
  S8 S 0.39378 0.96971 0.78089 1.00000
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