H7(AuO)2

Alexandria ALEX

Alex-ID: agm006282964 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式

H7(AuO)2

Alex-ID

agm006282964

元素数

位点数

空间群

Fd-3m (#227)

晶系

cubic

体积

158.05

Å³

晶胞参数 a

6.0689

晶胞参数 b

6.0689

晶胞参数 c

6.0689

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

H7(AuO)2

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

1.0948

eV/atom

形成能

0.3205

eV/atom

校正后总能量

-71.2479

原始总能量

-68.4388

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.6803

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_0_spg227

分解产物

H4O Au H2O

计算时间

2024-08-07 22:47:32.864645

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: agm006282964).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006282964
data_agm006282964
_cell_length_a     6.06885
_cell_length_b     6.06885
_cell_length_c     6.06885
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.05371
_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
  H1 H 0.93768 0.56232 0.93768 1.00000
  H2 H 0.93768 0.93768 0.56232 1.00000
  H3 H 0.68768 0.68768 0.31232 1.00000
  H4 H 0.68768 0.31232 0.68768 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.93768 0.56232 0.56232 1.00000
  H7 H 0.31232 0.68768 0.68768 1.00000
  H8 H 0.68768 0.31232 0.31232 1.00000
  H9 H 0.31232 0.68768 0.31232 1.00000
  H10 H 0.31232 0.31232 0.68768 1.00000
  H11 H 0.56232 0.93768 0.93768 1.00000
  H12 H 0.25000 0.25000 0.25000 1.00000
  H13 H 0.56232 0.56232 0.93768 1.00000
  H14 H 0.56232 0.93768 0.56232 1.00000
  Au1 Au 0.62500 0.12500 0.12500 1.00000
  Au2 Au 0.12500 0.12500 0.62500 1.00000
  Au3 Au 0.12500 0.62500 0.12500 1.00000
  Au4 Au 0.12500 0.12500 0.12500 1.00000
  O1 O 0.62500 0.62500 0.62500 1.00000
  O2 O 0.62500 0.12500 0.62500 1.00000
  O3 O 0.62500 0.62500 0.12500 1.00000
  O4 O 0.12500 0.62500 0.62500 1.00000

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