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AsPbAu2

Alexandria ALEX

Alex-ID: agm002198524 · 空间群: Pm (#6)

基础信息

化学式
AsPbAu2
Alex-ID
agm002198524
元素数
3
位点数
8
空间群
Pm (#6)
晶系
monoclinic
体积
195.00
ų
晶胞参数 a
4.8530
Å
晶胞参数 b
6.3656
Å
晶胞参数 c
6.3656
Å
α 角
96.12
°
β 角
92.80
°
γ 角
92.80
°

组成

元素组成(原子分数)
组成信息
化学式
AsPbAu2
Pb
2.00 · 25.0%
As
2.00 · 25.0%
Au
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1047
eV/atom
形成能
0.0392
eV/atom
校正后总能量
-29.5120
eV
原始总能量
-29.5120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
3.1419
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_815_spg123

分解产物

As2PbAu2 PbAu2

计算时间

2018-07-01 08:57:05

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: agm002198524).

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 agm002198524
data_agm002198524
_cell_length_a     4.85296
_cell_length_b     6.36558
_cell_length_c     6.36558
_cell_angle_alpha  96.12173
_cell_angle_beta   92.80336
_cell_angle_gamma  92.80336
_cell_volume       194.99931
_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 0.94269 0.13690 0.13690 1.00000
  Pb2 Pb 0.94269 0.63690 0.63690 1.00000
  As1 As 0.64755 0.09939 0.59939 1.00000
  As2 As 0.64755 0.59939 0.09939 1.00000
  Au1 Au 0.14964 0.70491 0.20491 1.00000
  Au2 Au 0.14964 0.20491 0.70491 1.00000
  Au3 Au 0.44212 0.89330 0.89330 1.00000
  Au4 Au 0.44212 0.39330 0.39330 1.00000
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