EuGa4Au3

Alexandria ALEX

Alex-ID: agm005227879 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

EuGa4Au3

Alex-ID

agm005227879

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

168.54

Å³

晶胞参数 a

4.3573

晶胞参数 b

4.3573

晶胞参数 c

8.8770

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

EuGa4Au3

1.00 · 12.5%

4.00 · 50.0%

3.00 · 37.5%

能量与稳定性

凸包上方能量

0.0042

eV/atom

形成能

-0.4621

eV/atom

校正后总能量

-35.9209

原始总能量

-35.9209

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.2304

总磁矩

6.9143

μB

其他信息

原型 ID

AB3C4_32_spg123

分解产物

Ga2Au Eu(GaAu)2

计算时间

2022-12-12 09:38:16.843260

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: agm005227879).

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 agm005227879
data_agm005227879
_cell_length_a     4.35731
_cell_length_b     4.35731
_cell_length_c     8.87696
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.53967
_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
  Eu1 Eu 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.17432 1.00000
  Ga2 Ga 0.00000 0.50000 0.82568 1.00000
  Ga3 Ga 0.50000 0.00000 0.17432 1.00000
  Ga4 Ga 0.50000 0.00000 0.82568 1.00000
  Au1 Au 0.50000 0.50000 0.34483 1.00000
  Au2 Au 0.50000 0.50000 0.65517 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000

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