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HPbS

Alexandria ALEX

Alex-ID: agm005609153 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
HPbS
Alex-ID
agm005609153
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
305.94
ų
晶胞参数 a
4.2313
Å
晶胞参数 b
8.4483
Å
晶胞参数 c
8.6632
Å
α 角
98.93
°
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
HPbS
H
4.00 · 33.3%
Pb
4.00 · 33.3%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5949
eV/atom
校正后总能量
-51.4412
eV
原始总能量
-48.7873
eV

电子结构

间接带隙
1.6937
eV
直接带隙
1.6937
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9159_spg14

分解产物

HPbS

计算时间

2023-06-17 17:14:30.731457

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: agm005609153).

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 agm005609153
data_agm005609153
_cell_length_a     4.23135
_cell_length_b     8.44831
_cell_length_c     8.66317
_cell_angle_alpha  98.92762
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.93675
_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
  H1 H 0.54321 0.98554 0.96210 1.00000
  H2 H 0.04321 0.51446 0.03790 1.00000
  H3 H 0.45679 0.01446 0.03790 1.00000
  H4 H 0.95679 0.48554 0.96210 1.00000
  Pb1 Pb 0.74992 0.34777 0.33254 1.00000
  Pb2 Pb 0.24992 0.15223 0.66746 1.00000
  Pb3 Pb 0.25008 0.65223 0.66746 1.00000
  Pb4 Pb 0.75008 0.84777 0.33254 1.00000
  S1 S 0.74931 0.39845 0.64698 1.00000
  S2 S 0.24931 0.10155 0.35302 1.00000
  S3 S 0.25069 0.60155 0.35302 1.00000
  S4 S 0.75069 0.89845 0.64698 1.00000
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