As2H7Au2

Alexandria ALEX

Alex-ID: agm006284480 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

As2H7Au2

Alex-ID

agm006284480

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

312.80

Å³

晶胞参数 a

5.1331

晶胞参数 b

7.4441

晶胞参数 c

9.8826

α 角

93.30

β 角

118.97

γ 角

104.43

组成

元素组成（原子分数）

组成信息

化学式

As2H7Au2

4.00 · 18.2%

14.00 · 63.6%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.1253

eV/atom

形成能

0.0692

eV/atom

校正后总能量

-75.5409

原始总能量

-75.5409

电子结构

间接带隙

0.2580

直接带隙

1.1899

费米能级态密度

1.9279

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_1639_spg1

分解产物

AsH AsH9 Au

计算时间

2024-01-30 13:16:19

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: agm006284480).

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 agm006284480
data_agm006284480
_cell_length_a     5.13307
_cell_length_b     7.44411
_cell_length_c     9.88261
_cell_angle_alpha  93.29637
_cell_angle_beta   118.96599
_cell_angle_gamma  104.43405
_cell_volume       312.80123
_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 0.78376 0.31676 0.42738 1.00000
  As2 As 0.31364 0.47822 0.89454 1.00000
  As3 As 0.35701 0.76899 0.30861 1.00000
  As4 As 0.28787 0.30950 0.43577 1.00000
  H1 H 0.19222 0.56621 0.20931 1.00000
  H2 H 0.23036 0.83586 0.69336 1.00000
  H3 H 0.13784 0.81856 0.60398 1.00000
  H4 H 0.11750 0.82093 0.95103 1.00000
  H5 H 0.24948 0.11130 0.47904 1.00000
  H6 H 0.47727 0.70587 0.46762 1.00000
  H7 H 0.28968 0.27074 0.92585 1.00000
  H8 H 0.81358 0.51568 0.38400 1.00000
  H9 H 0.78350 0.00898 0.70059 1.00000
  H10 H 0.51359 0.56998 0.07431 1.00000
  H11 H 0.58593 0.21338 0.24942 1.00000
  H12 H 0.50000 0.41319 0.61716 1.00000
  H13 H 0.81932 0.14640 0.03511 1.00000
  H14 H 0.77879 0.06587 0.63918 1.00000
  Au1 Au 0.90984 0.93461 0.99691 1.00000
  Au2 Au 0.79197 0.52251 0.85742 1.00000
  Au3 Au 0.85308 0.82008 0.28506 1.00000
  Au4 Au 0.46375 0.03637 0.01434 1.00000

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