导航

HEAS Data Platform · 材料科学计算数据库

Er(GaAu)3

Alexandria ALEX

Alex-ID: agm005404591 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Er(GaAu)3
Alex-ID
agm005404591
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
344.07
ų
晶胞参数 a
7.0073
Å
晶胞参数 b
7.0073
Å
晶胞参数 c
7.0073
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er(GaAu)3
Au
6.00 · 42.9%
Ga
6.00 · 42.9%
Er
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.4996
eV/atom
形成能
-0.0025
eV/atom
校正后总能量
-47.0004
eV
原始总能量
-47.0004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.4501
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Er2Ga5Au3 Ga2Au ErAu2

计算时间

2022-10-03 11:57:14

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: agm005404591).

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 agm005404591
data_agm005404591
_cell_length_a     7.00729
_cell_length_b     7.00729
_cell_length_c     7.00729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.07276
_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
  Au1 Au 0.00000 0.25000 0.50000 1.00000
  Au2 Au 0.00000 0.75000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.75000 1.00000
  Au4 Au 0.75000 0.50000 0.00000 1.00000
  Au5 Au 0.50000 0.00000 0.25000 1.00000
  Au6 Au 0.25000 0.50000 0.00000 1.00000
  Ga1 Ga 0.25000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.25000 1.00000
  Ga3 Ga 0.50000 0.75000 0.00000 1.00000
  Ga4 Ga 0.75000 0.00000 0.50000 1.00000
  Ga5 Ga 0.00000 0.50000 0.75000 1.00000
  Ga6 Ga 0.50000 0.25000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
获取直接链接