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Er4AlGa12

Alexandria ALEX

Alex-ID: agm003589005 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式
Er4AlGa12
Alex-ID
agm003589005
元素数
3
位点数
17
空间群
Im-3m (#229)
晶系
cubic
体积
327.35
ų
晶胞参数 a
7.5199
Å
晶胞参数 b
7.5199
Å
晶胞参数 c
7.5199
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Er4AlGa12
Er
4.00 · 23.5%
Al
1.00 · 5.9%
Ga
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.0362
eV/atom
形成能
-0.4573
eV/atom
校正后总能量
-66.1224
eV
原始总能量
-66.1224
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
7.2585
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_32_spg229

分解产物

ErAlGa2 Al19Ga ErGa3

计算时间

2022-04-03 23:45:06.071259

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: agm003589005).

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 agm003589005
data_agm003589005
_cell_length_a     7.51989
_cell_length_b     7.51989
_cell_length_c     7.51989
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       327.34999
_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 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.30426 0.30426 1.00000
  Ga2 Ga 0.00000 0.69574 0.69574 1.00000
  Ga3 Ga 0.69574 0.69574 0.00000 1.00000
  Ga4 Ga 0.30426 0.30426 0.00000 1.00000
  Ga5 Ga 0.30426 0.00000 0.30426 1.00000
  Ga6 Ga 0.69574 0.00000 0.69574 1.00000
  Ga7 Ga 0.50000 0.25000 0.75000 1.00000
  Ga8 Ga 0.50000 0.75000 0.25000 1.00000
  Ga9 Ga 0.75000 0.25000 0.50000 1.00000
  Ga10 Ga 0.25000 0.75000 0.50000 1.00000
  Ga11 Ga 0.75000 0.50000 0.25000 1.00000
  Ga12 Ga 0.25000 0.50000 0.75000 1.00000
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