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Pb(AuS3)2

Alexandria ALEX

Alex-ID: agm097189705 · 空间群: P1 (#1)

基础信息

化学式
Pb(AuS3)2
Alex-ID
agm097189705
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
244.40
ų
晶胞参数 a
5.5255
Å
晶胞参数 b
6.4989
Å
晶胞参数 c
6.9134
Å
α 角
85.67
°
β 角
88.58
°
γ 角
80.88
°

组成

元素组成(原子分数)
组成信息
化学式
Pb(AuS3)2
Pb
1.00 · 11.1%
Au
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0870
eV/atom
形成能
-0.4754
eV/atom
校正后总能量
-39.3063
eV
原始总能量
-35.3255
eV

电子结构

间接带隙
0.9880
eV
直接带隙
1.1512
eV
费米能级态密度
-0.0177
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_5285_spg12

分解产物

PbS13 AuS PbS

计算时间

2025-04-07 06:40:31

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: agm097189705).

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 agm097189705
data_agm097189705
_cell_length_a     5.52546
_cell_length_b     6.49886
_cell_length_c     6.91340
_cell_angle_alpha  85.67387
_cell_angle_beta   88.58198
_cell_angle_gamma  80.88358
_cell_volume       244.39949
_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
  Pb1 Pb 0.65835 0.58668 0.27335 1.00000
  Au1 Au 0.02170 0.95620 0.98829 1.00000
  Au2 Au 0.79868 0.12869 0.48946 1.00000
  S1 S 0.54639 0.38540 0.89729 1.00000
  S2 S 0.38384 0.61489 0.68557 1.00000
  S3 S 0.14203 0.63505 0.16489 1.00000
  S4 S 0.90008 0.26807 0.77276 1.00000
  S5 S 0.67115 0.02157 0.20311 1.00000
  S6 S 0.37778 0.90343 0.77528 1.00000
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