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SnH8PbAu2

Alexandria ALEX

Alex-ID: agm007616280 · 空间群: P-1 (#2)

基础信息

化学式
SnH8PbAu2
Alex-ID
agm007616280
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
157.18
ų
晶胞参数 a
4.8002
Å
晶胞参数 b
4.7341
Å
晶胞参数 c
7.6595
Å
α 角
84.73
°
β 角
83.60
°
γ 角
65.48
°

组成

元素组成(原子分数)
组成信息
化学式
SnH8PbAu2
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pb
1.00 · 8.3%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2722
eV/atom
形成能
0.2060
eV/atom
校正后总能量
-37.7117
eV
原始总能量
-37.7117
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4957
eV
费米能级态密度
0.6275
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_318_spg2

分解产物

H6Au SnPbAu2 H6Pb SnAu

计算时间

2024-08-14 10:03:35.206232

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: agm007616280).

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 agm007616280
data_agm007616280
_cell_length_a     4.80017
_cell_length_b     4.73413
_cell_length_c     7.65948
_cell_angle_alpha  84.73190
_cell_angle_beta   83.60362
_cell_angle_gamma  65.48042
_cell_volume       157.17609
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69764 0.77036 0.42614 1.00000
  H2 H 0.38803 0.69932 0.84472 1.00000
  H3 H 0.30236 0.22964 0.57386 1.00000
  H4 H 0.16004 0.28124 0.90630 1.00000
  H5 H 0.83996 0.71876 0.09370 1.00000
  H6 H 0.72988 0.14103 0.80173 1.00000
  H7 H 0.27012 0.85897 0.19827 1.00000
  H8 H 0.61197 0.30068 0.15528 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.64166 0.56054 0.28045 1.00000
  Au2 Au 0.35834 0.43946 0.71955 1.00000
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