导航

HEAS Data Platform · 材料科学计算数据库

GeAsAu

Alexandria ALEX

Alex-ID: agm005277614 · 空间群: C2 (#5)

基础信息

化学式
GeAsAu
Alex-ID
agm005277614
元素数
3
位点数
6
空间群
C2 (#5)
晶系
monoclinic
体积
135.91
ų
晶胞参数 a
4.9596
Å
晶胞参数 b
4.9596
Å
晶胞参数 c
6.4162
Å
α 角
68.23
°
β 角
68.23
°
γ 角
79.38
°

组成

元素组成(原子分数)
组成信息
化学式
GeAsAu
Ge
2.00 · 33.3%
As
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0813
eV/atom
校正后总能量
-25.5766
eV
原始总能量
-25.5766
eV

电子结构

间接带隙
0.2544
eV
直接带隙
0.7138
eV
费米能级态密度
0.0742
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_10762_spg5

分解产物

GeAsAu

计算时间

2023-04-20 20:52:54.691217

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: agm005277614).

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 agm005277614
data_agm005277614
_cell_length_a     4.95965
_cell_length_b     4.95965
_cell_length_c     6.41615
_cell_angle_alpha  68.22885
_cell_angle_beta   68.22885
_cell_angle_gamma  79.38493
_cell_volume       135.91434
_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
  Ge1 Ge 0.19366 0.43591 0.07813 1.00000
  Ge2 Ge 0.56409 0.80634 0.92187 1.00000
  As1 As 0.80747 0.56196 0.41559 1.00000
  As2 As 0.43804 0.19253 0.58441 1.00000
  Au1 Au 0.50012 0.00337 0.24702 1.00000
  Au2 Au 0.99663 0.49988 0.75298 1.00000
获取直接链接