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Ac2H2Au5

Alexandria ALEX

Alex-ID: agm006277151 · 空间群: C2/m (#12)

基础信息

化学式
Ac2H2Au5
Alex-ID
agm006277151
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
179.01
ų
晶胞参数 a
5.8554
Å
晶胞参数 b
5.8554
Å
晶胞参数 c
7.3890
Å
α 角
74.82
°
β 角
74.82
°
γ 角
47.51
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2H2Au5
Ac
2.00 · 22.2%
H
2.00 · 22.2%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-0.5984
eV/atom
校正后总能量
-36.4686
eV
原始总能量
-36.4686
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
2.6898
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_993_spg2

分解产物

H6Au AcH3 AcAu3

计算时间

2024-02-19 11:25:25

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: agm006277151).

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 agm006277151
data_agm006277151
_cell_length_a     5.85540
_cell_length_b     5.85540
_cell_length_c     7.38903
_cell_angle_alpha  74.82122
_cell_angle_beta   74.82122
_cell_angle_gamma  47.51241
_cell_volume       179.01029
_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
  Ac1 Ac 0.35965 0.35965 0.26618 1.00000
  Ac2 Ac 0.64035 0.64035 0.73382 1.00000
  H1 H 0.14786 0.14786 0.56418 1.00000
  H2 H 0.85214 0.85214 0.43582 1.00000
  Au1 Au 0.34083 0.34083 0.73529 1.00000
  Au2 Au 0.65917 0.65917 0.26471 1.00000
  Au3 Au 0.10728 0.10728 0.07497 1.00000
  Au4 Au 0.89272 0.89272 0.92503 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
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