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AsH(PbS2)2

Alexandria ALEX

Alex-ID: agm004869953 · 空间群: C2/c (#15)

基础信息

化学式
AsH(PbS2)2
Alex-ID
agm004869953
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
350.28
ų
晶胞参数 a
7.8404
Å
晶胞参数 b
7.8404
Å
晶胞参数 c
7.9947
Å
α 角
117.73
°
β 角
117.73
°
γ 角
96.24
°

组成

元素组成(原子分数)
组成信息
化学式
AsH(PbS2)2
As
2.00 · 12.5%
H
2.00 · 12.5%
Pb
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3606
eV/atom
形成能
-0.3293
eV/atom
校正后总能量
-68.9001
eV
原始总能量
-63.5924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0445
eV
费米能级态密度
4.6951
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

H2S As2S3 PbS

计算时间

2022-07-14 08:53:17.380982

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: agm004869953).

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 agm004869953
data_agm004869953
_cell_length_a     7.84041
_cell_length_b     7.84041
_cell_length_c     7.99473
_cell_angle_alpha  117.73116
_cell_angle_beta   117.73125
_cell_angle_gamma  96.24450
_cell_volume       350.28272
_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
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.99999 0.00000 1.00000 1.00000
  H1 H 0.00000 0.50000 0.00001 1.00000
  H2 H 1.00000 0.50000 0.49999 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.00000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 1.00000 1.00000
  S1 S 0.16575 0.68110 0.01200 1.00000
  S2 S 0.81889 0.33425 0.48800 1.00000
  S3 S 0.18110 0.66574 0.51200 1.00000
  S4 S 0.83426 0.31890 0.98800 1.00000
  S5 S 0.73230 0.74811 0.95535 1.00000
  S6 S 0.75189 0.76770 0.54465 1.00000
  S7 S 0.24811 0.23231 0.45535 1.00000
  S8 S 0.26769 0.25189 0.04465 1.00000
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