H6Rh2Au3

Alexandria ALEX

Alex-ID: agm006354033 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

H6Rh2Au3

Alex-ID

agm006354033

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

128.14

Å³

晶胞参数 a

6.8734

晶胞参数 b

6.8734

晶胞参数 c

6.8734

α 角

41.37

β 角

41.37

γ 角

41.37

组成

元素组成（原子分数）

组成信息

化学式

H6Rh2Au3

6.00 · 54.5%

2.00 · 18.2%

3.00 · 27.3%

能量与稳定性

凸包上方能量

0.2391

eV/atom

形成能

0.1710

eV/atom

校正后总能量

-42.0928

原始总能量

-42.0928

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9877

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_72_spg155

分解产物

H8Rh3 Au H6Au

计算时间

2024-02-24 15:48:00

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: agm006354033).

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 agm006354033
data_agm006354033
_cell_length_a     6.87336
_cell_length_b     6.87336
_cell_length_c     6.87336
_cell_angle_alpha  41.36841
_cell_angle_beta   41.36841
_cell_angle_gamma  41.36841
_cell_volume       128.13642
_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 0.57669 0.99758 0.57669 1.00000
  H2 H 0.57669 0.57669 0.99758 1.00000
  H3 H 0.99758 0.57669 0.57669 1.00000
  H4 H 0.42331 0.00242 0.42331 1.00000
  H5 H 0.42331 0.42331 0.00242 1.00000
  H6 H 0.00242 0.42331 0.42331 1.00000
  Rh1 Rh 0.64847 0.64847 0.64847 1.00000
  Rh2 Rh 0.35153 0.35153 0.35153 1.00000
  Au1 Au 0.81060 0.81060 0.81060 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.18940 0.18940 0.18940 1.00000

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