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AsH5Au3

Alexandria ALEX

Alex-ID: agm072170667 · 空间群: P1 (#1)

基础信息

化学式
AsH5Au3
Alex-ID
agm072170667
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
127.36
ų
晶胞参数 a
2.7920
Å
晶胞参数 b
7.4546
Å
晶胞参数 c
6.7146
Å
α 角
77.65
°
β 角
98.18
°
γ 角
110.71
°

组成

元素组成(原子分数)
组成信息
化学式
AsH5Au3
As
1.00 · 11.1%
H
5.00 · 55.6%
Au
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
0.0623
eV/atom
校正后总能量
-30.1195
eV
原始总能量
-30.1195
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
1.8461
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1397_spg1

分解产物

AsH AsH9 Au

计算时间

2024-09-25 21:09:13.607217

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: agm072170667).

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 agm072170667
data_agm072170667
_cell_length_a     2.79197
_cell_length_b     7.45463
_cell_length_c     6.71457
_cell_angle_alpha  77.65331
_cell_angle_beta   98.18397
_cell_angle_gamma  110.70982
_cell_volume       127.35641
_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
  As1 As 0.20541 0.79631 0.92989 1.00000
  H1 H 0.63525 0.31396 0.54419 1.00000
  H2 H 0.39398 0.62024 0.43105 1.00000
  H3 H 0.16748 0.97336 0.40773 1.00000
  H4 H 0.68068 0.32207 0.65582 1.00000
  H5 H 0.29024 0.56114 0.34538 1.00000
  Au1 Au 0.67686 0.90947 0.58602 1.00000
  Au2 Au 0.88737 0.42808 0.02159 1.00000
  Au3 Au 0.06271 0.07532 0.07832 1.00000
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