导航

HEAS Data Platform · 材料科学计算数据库

Hf7Au10

Alexandria ALEX

Alex-ID: agm003242570 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
Hf7Au10
Alex-ID
agm003242570
元素数
2
位点数
34
空间群
Cmce (#64)
晶系
orthorhombic
体积
654.50
ų
晶胞参数 a
8.3201
Å
晶胞参数 b
8.3201
Å
晶胞参数 c
9.8974
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.20
°

组成

元素组成（原子分数）
组成信息
化学式
Hf7Au10
Hf
14.00 · 41.2%
Au
20.00 · 58.8%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-0.5505
eV/atom
校正后总能量
-223.6113
eV
原始总能量
-223.6113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0725
eV
费米能级态密度
11.1931
总磁矩
0.0000
μB

其他信息

原型 ID

A7B10_5_spg64

分解产物

HfAu HfAu2

计算时间

2021-12-16 22:47:40.137617

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: agm003242570).

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 agm003242570
data_agm003242570
_cell_length_a     8.32012
_cell_length_b     8.32012
_cell_length_c     9.89737
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.19919
_cell_volume       654.50228
_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
  Hf1 Hf 0.68962 0.31038 0.00000 1.00000
  Hf2 Hf 0.31038 0.68962 0.00000 1.00000
  Hf3 Hf 0.81038 0.18962 0.50000 1.00000
  Hf4 Hf 0.18962 0.81038 0.50000 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Hf6 Hf 0.50000 0.50000 0.50000 1.00000
  Hf7 Hf 0.00566 0.50566 0.25000 1.00000
  Hf8 Hf 0.99434 0.49434 0.75000 1.00000
  Hf9 Hf 0.49434 0.99434 0.75000 1.00000
  Hf10 Hf 0.50566 0.00566 0.25000 1.00000
  Hf11 Hf 0.31259 0.31259 0.18901 1.00000
  Hf12 Hf 0.68741 0.68741 0.81099 1.00000
  Hf13 Hf 0.18741 0.18741 0.68901 1.00000
  Hf14 Hf 0.81259 0.81259 0.31099 1.00000
  Au1 Au 0.85746 0.14956 0.20802 1.00000
  Au2 Au 0.14254 0.85044 0.79198 1.00000
  Au3 Au 0.64254 0.35044 0.70802 1.00000
  Au4 Au 0.64956 0.35746 0.29198 1.00000
  Au5 Au 0.35746 0.64956 0.29198 1.00000
  Au6 Au 0.35044 0.64254 0.70802 1.00000
  Au7 Au 0.85044 0.14254 0.79198 1.00000
  Au8 Au 0.14956 0.85746 0.20802 1.00000
  Au9 Au 0.94069 0.64723 0.00094 1.00000
  Au10 Au 0.05931 0.35277 0.99906 1.00000
  Au11 Au 0.55931 0.85277 0.50094 1.00000
  Au12 Au 0.14723 0.44069 0.49906 1.00000
  Au13 Au 0.44069 0.14723 0.49906 1.00000
  Au14 Au 0.85277 0.55931 0.50094 1.00000
  Au15 Au 0.35277 0.05931 0.99906 1.00000
  Au16 Au 0.64723 0.94069 0.00094 1.00000
  Au17 Au 0.10510 0.10510 0.39757 1.00000
  Au18 Au 0.89490 0.89490 0.60243 1.00000
  Au19 Au 0.39490 0.39490 0.89757 1.00000
  Au20 Au 0.60510 0.60510 0.10243 1.00000
获取直接链接