导航

HEAS Data Platform · 材料科学计算数据库

ErGa2AgAu2

Alexandria ALEX

Alex-ID: agm004744490 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
ErGa2AgAu2
Alex-ID
agm004744490
元素数
4
位点数
6
空间群
P-3m1 (#164)
晶系
trigonal
体积
115.18
ų
晶胞参数 a
4.5267
Å
晶胞参数 b
4.5267
Å
晶胞参数 c
6.4907
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
ErGa2AgAu2
Er
1.00 · 16.7%
Ga
2.00 · 33.3%
Ag
1.00 · 16.7%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-0.4912
eV/atom
校正后总能量
-22.9744
eV
原始总能量
-22.9744
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0400
eV
费米能级态密度
2.3200
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_308_spg164

分解产物

Er2Ga5Au3 Ga2Au ErAu2 Ag

计算时间

2022-07-11 20:57:00.785392

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: agm004744490).

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 agm004744490
data_agm004744490
_cell_length_a     4.52667
_cell_length_b     4.52667
_cell_length_c     6.49074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       115.18167
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66667 0.33333 0.72174 1.00000
  Ga2 Ga 0.33333 0.66667 0.27826 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.25686 1.00000
  Au2 Au 0.33333 0.66667 0.74314 1.00000
获取直接链接