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Pb2Au(ClO)2

Alexandria ALEX

Alex-ID: agm004554841 · 空间群: C2/m (#12)

基础信息

化学式
Pb2Au(ClO)2
Alex-ID
agm004554841
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
155.29
ų
晶胞参数 a
3.9653
Å
晶胞参数 b
6.2670
Å
晶胞参数 c
7.1699
Å
α 角
69.22
°
β 角
73.95
°
γ 角
71.56
°

组成

元素组成(原子分数)
组成信息
化学式
Pb2Au(ClO)2
Pb
2.00 · 28.6%
Au
1.00 · 14.3%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0960
eV/atom
形成能
-1.1514
eV/atom
校正后总能量
-31.1777
eV
原始总能量
-29.7731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1804
eV
费米能级态密度
3.3926
总磁矩
0.8240
μB

其他信息

原型 ID

AB2C2D2_151_spg12

分解产物

Pb(AuO2)3 Pb2Cl2O PbCl2 Au

计算时间

2022-06-22 23:12:35.326672

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: agm004554841).

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 agm004554841
data_agm004554841
_cell_length_a     3.96534
_cell_length_b     6.26695
_cell_length_c     7.16994
_cell_angle_alpha  69.21701
_cell_angle_beta   73.94706
_cell_angle_gamma  71.55651
_cell_volume       155.29312
_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 0.18999 0.37746 0.24256 1.00000
  Pb2 Pb 0.81001 0.62254 0.75744 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.56471 0.19014 0.68043 1.00000
  Cl2 Cl 0.43529 0.80986 0.31957 1.00000
  O1 O 0.19183 0.68510 0.93124 1.00000
  O2 O 0.80817 0.31490 0.06876 1.00000
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