ErGa6Au

Alexandria ALEX

Alex-ID: agm002275331 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

ErGa6Au

Alex-ID

agm002275331

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

156.95

Å³

晶胞参数 a

4.4558

晶胞参数 b

4.4558

晶胞参数 c

7.9048

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

ErGa6Au

1.00 · 12.5%

6.00 · 75.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0824

eV/atom

形成能

-0.2671

eV/atom

校正后总能量

-28.1532

原始总能量

-28.1532

电子结构

间接带隙

0.0000

直接带隙

0.0538

费米能级态密度

1.1567

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6_37_spg123

分解产物

ErGa3 Ga5Au Ga2Au

计算时间

2018-09-25 04:34:19

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: agm002275331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm002275331
data_agm002275331
_cell_length_a     4.45584
_cell_length_b     4.45584
_cell_length_c     7.90485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.94703
_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 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.68222 1.00000
  Ga2 Ga 0.00000 0.50000 0.68222 1.00000
  Ga3 Ga 0.50000 0.50000 0.15162 1.00000
  Ga4 Ga 0.50000 0.50000 0.84838 1.00000
  Ga5 Ga 0.00000 0.50000 0.31778 1.00000
  Ga6 Ga 0.50000 0.00000 0.31778 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000

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