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Ac(Al3Ni)2

Alexandria ALEX

Alex-ID: agm005657556 · 空间群: Immm (#71)

基础信息

化学式
Ac(Al3Ni)2
Alex-ID
agm005657556
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
166.39
ų
晶胞参数 a
4.2577
Å
晶胞参数 b
6.6579
Å
晶胞参数 c
6.6579
Å
α 角
74.41
°
β 角
71.29
°
γ 角
71.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ac(Al3Ni)2
Ac
1.00 · 11.1%
Al
6.00 · 66.7%
Ni
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1824
eV/atom
形成能
-0.3300
eV/atom
校正后总能量
-41.1199
eV
原始总能量
-41.1199
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
3.8546
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1365_spg71

分解产物

AcAl5Ni2 Al3Ni AcAl4

计算时间

2023-07-06 10:29:24.262801

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: agm005657556).

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 agm005657556
data_agm005657556
_cell_length_a     4.25765
_cell_length_b     6.65794
_cell_length_c     6.65794
_cell_angle_alpha  74.40788
_cell_angle_beta   71.28603
_cell_angle_gamma  71.28602
_cell_volume       166.38668
_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
  Al1 Al 0.21846 0.11879 0.44448 1.00000
  Al2 Al 0.78154 0.88121 0.55552 1.00000
  Al3 Al 0.78154 0.55552 0.88121 1.00000
  Al4 Al 0.50000 0.67368 0.32632 1.00000
  Al5 Al 0.50000 0.32632 0.67368 1.00000
  Al6 Al 0.21846 0.44448 0.11879 1.00000
  Ni1 Ni 0.29554 0.70402 0.70402 1.00000
  Ni2 Ni 0.70446 0.29598 0.29598 1.00000
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