导航

HEAS Data Platform · 材料科学计算数据库

Ac3Al9Ga2

Alexandria ALEX

Alex-ID: agm005604447 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac3Al9Ga2
Alex-ID
agm005604447
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
316.36
ų
晶胞参数 a
4.5597
Å
晶胞参数 b
8.7749
Å
晶胞参数 c
8.7749
Å
α 角
72.09
°
β 角
74.94
°
γ 角
74.94
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Al9Ga2
Ac
3.00 · 21.4%
Al
9.00 · 64.3%
Ga
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-0.3285
eV/atom
校正后总能量
-56.6924
eV
原始总能量
-56.6924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
4.4517
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

Ac3(AlGa)4 Ac(AlGa)2 AcAl4

计算时间

2023-06-13 21:37:30.719899

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: agm005604447).

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 agm005604447
data_agm005604447
_cell_length_a     4.55969
_cell_length_b     8.77489
_cell_length_c     8.77490
_cell_angle_alpha  72.08735
_cell_angle_beta   74.94095
_cell_angle_gamma  74.94095
_cell_volume       316.35556
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.68180 0.31820 0.31820 1.00000
  Ac3 Ac 0.31820 0.68180 0.68180 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66451 0.96862 0.70236 1.00000
  Al3 Al 0.33549 0.03138 0.29764 1.00000
  Al4 Al 0.66451 0.70236 0.96862 1.00000
  Al5 Al 0.33549 0.29764 0.03138 1.00000
  Al6 Al 0.85866 0.86998 0.41270 1.00000
  Al7 Al 0.14134 0.13002 0.58730 1.00000
  Al8 Al 0.85866 0.41270 0.86998 1.00000
  Al9 Al 0.14134 0.58730 0.13002 1.00000
  Ga1 Ga 0.50000 0.27908 0.72092 1.00000
  Ga2 Ga 0.50000 0.72092 0.27908 1.00000
获取直接链接