导航

HEAS Data Platform · 材料科学计算数据库

GaGeAu3

Alexandria ALEX

Alex-ID: agm005759964 · 空间群: Cmcm (#63)

基础信息

化学式
GaGeAu3
Alex-ID
agm005759964
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
195.51
ų
晶胞参数 a
4.4165
Å
晶胞参数 b
5.0197
Å
晶胞参数 c
9.8116
Å
α 角
90.00
°
β 角
90.00
°
γ 角
116.00
°

组成

元素组成(原子分数)
组成信息
化学式
GaGeAu3
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%
Au
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0930
eV/atom
形成能
-0.0143
eV/atom
校正后总能量
-35.1006
eV
原始总能量
-35.1006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0439
eV
费米能级态密度
3.0695
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6457_spg11

分解产物

GaAu2 Au Ge

计算时间

2023-07-03 23:48:39.683434

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: agm005759964).

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 agm005759964
data_agm005759964
_cell_length_a     4.41645
_cell_length_b     5.01972
_cell_length_c     9.81158
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  115.99579
_cell_volume       195.50951
_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
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.65545 0.31752 0.75000 1.00000
  Ge2 Ge 0.34455 0.68248 0.25000 1.00000
  Au1 Au 0.84567 0.69128 0.53466 1.00000
  Au2 Au 0.15433 0.30872 0.46534 1.00000
  Au3 Au 0.15433 0.30872 0.03466 1.00000
  Au4 Au 0.84567 0.69128 0.96534 1.00000
  Au5 Au 0.32918 0.66260 0.75000 1.00000
  Au6 Au 0.67082 0.33740 0.25000 1.00000
获取直接链接