Ag2H7Au2

Alexandria ALEX

Alex-ID: agm006281187 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ag2H7Au2

Alex-ID

agm006281187

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

264.48

Å³

晶胞参数 a

5.1615

晶胞参数 b

7.5581

晶胞参数 c

7.6585

α 角

104.08

β 角

74.45

γ 角

111.38

组成

元素组成（原子分数）

组成信息

化学式

Ag2H7Au2

4.00 · 18.2%

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1981

eV/atom

形成能

0.1685

eV/atom

校正后总能量

-66.1642

原始总能量

-66.1642

电子结构

间接带隙

0.5663

直接带隙

1.0269

费米能级态密度

-0.0206

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_1873_spg1

分解产物

Ag2Au H6Au Ag7Au2

计算时间

2025-04-29 23:15:17

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: agm006281187).

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 agm006281187
data_agm006281187
_cell_length_a     5.16146
_cell_length_b     7.55805
_cell_length_c     7.65853
_cell_angle_alpha  104.08450
_cell_angle_beta   74.45239
_cell_angle_gamma  111.37572
_cell_volume       264.47522
_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
  Ag1 Ag 0.27293 0.64966 0.60252 1.00000
  Ag2 Ag 0.15029 0.53206 0.24386 1.00000
  Ag3 Ag 0.64886 0.02636 0.74135 1.00000
  Ag4 Ag 0.67608 0.53431 0.72138 1.00000
  H1 H 0.55224 0.23859 0.68677 1.00000
  H2 H 0.06318 0.74994 0.20343 1.00000
  H3 H 0.43932 0.11484 0.37444 1.00000
  H4 H 0.80428 0.39172 0.11453 1.00000
  H5 H 0.56628 0.75165 0.70962 1.00000
  H6 H 0.10607 0.25007 0.20124 1.00000
  H7 H 0.48466 0.04788 0.01774 1.00000
  H8 H 0.52965 0.64130 0.30745 1.00000
  H9 H 0.95587 0.04673 0.49740 1.00000
  H10 H 0.47270 0.54716 0.99711 1.00000
  H11 H 0.97077 0.63181 0.88034 1.00000
  H12 H 0.96268 0.54324 0.50013 1.00000
  H13 H 0.03690 0.15987 0.81416 1.00000
  H14 H 0.83713 0.93339 0.10735 1.00000
  Au1 Au 0.80134 0.15733 0.10346 1.00000
  Au2 Au 0.76077 0.63913 0.09651 1.00000
  Au3 Au 0.24682 0.14169 0.60028 1.00000
  Au4 Au 0.16118 0.02129 0.22895 1.00000

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