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H7PbAu2

Alexandria ALEX

Alex-ID: agm006201103 · 空间群: P1 (#1)

基础信息

化学式
H7PbAu2
Alex-ID
agm006201103
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
143.09
ų
晶胞参数 a
3.4393
Å
晶胞参数 b
17.6439
Å
晶胞参数 c
8.6903
Å
α 角
33.65
°
β 角
82.77
°
γ 角
111.92
°

组成

元素组成(原子分数)
组成信息
化学式
H7PbAu2
Pb
1.00 · 10.0%
H
7.00 · 70.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1270
eV/atom
形成能
0.0842
eV/atom
校正后总能量
-32.0988
eV
原始总能量
-32.0988
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.0630
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_331_spg12

分解产物

PbAu2 H6Pb H6Au

计算时间

2024-02-07 07:20:18

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: agm006201103).

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 agm006201103
data_agm006201103
_cell_length_a     3.43925
_cell_length_b     17.64394
_cell_length_c     8.69034
_cell_angle_alpha  33.64963
_cell_angle_beta   82.76525
_cell_angle_gamma  111.91536
_cell_volume       143.08549
_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 0.70663 0.97013 0.09868 1.00000
  H1 H 0.84399 0.30356 0.92718 1.00000
  H2 H 0.73486 0.85870 0.89928 1.00000
  H3 H 0.38109 0.35554 0.09027 1.00000
  H4 H 0.93299 0.69159 0.84822 1.00000
  H5 H 0.41536 0.72209 0.10411 1.00000
  H6 H 0.79289 0.27030 0.90136 1.00000
  H7 H 0.49261 0.32556 0.60313 1.00000
  Au1 Au 0.28620 0.63138 0.94024 1.00000
  Au2 Au 0.91340 0.37116 0.08753 1.00000
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