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Al2Ga5Ni12

Alexandria ALEX

Alex-ID: agm003370481 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Al2Ga5Ni12
Alex-ID
agm003370481
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
234.12
ų
晶胞参数 a
6.9527
Å
晶胞参数 b
6.6345
Å
晶胞参数 c
5.9591
Å
α 角
90.12
°
β 角
90.00
°
γ 角
121.60
°

组成

元素组成（原子分数）
组成信息
化学式
Al2Ga5Ni12
Al
2.00 · 10.5%
Ga
5.00 · 26.3%
Ni
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1587
eV/atom
形成能
-0.2657
eV/atom
校正后总能量
-97.0928
eV
原始总能量
-97.0928
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
13.8407
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

Ga3Ni5 Al3Ga3Ni10 GaNi2

计算时间

2022-02-06 12:37:13.097926

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: agm003370481).

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 agm003370481
data_agm003370481
_cell_length_a     6.95269
_cell_length_b     6.63452
_cell_length_c     5.95913
_cell_angle_alpha  90.12296
_cell_angle_beta   90.00000
_cell_angle_gamma  121.59949
_cell_volume       234.12422
_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
  Al1 Al 0.70861 0.00000 0.00000 1.00000
  Al2 Al 0.29139 1.00000 0.00000 1.00000
  Ga1 Ga 0.24036 0.48071 0.57613 1.00000
  Ga2 Ga 0.29913 0.59825 0.02376 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.70087 0.40175 0.97624 1.00000
  Ga5 Ga 0.75964 0.51929 0.42387 1.00000
  Ni1 Ni 0.90453 0.80906 0.11607 1.00000
  Ni2 Ni 0.02616 0.68703 0.75337 1.00000
  Ni3 Ni 0.66086 0.68703 0.75337 1.00000
  Ni4 Ni 0.18352 0.76631 0.35711 1.00000
  Ni5 Ni 0.58279 0.76631 0.35711 1.00000
  Ni6 Ni 0.44310 0.88620 0.69091 1.00000
  Ni7 Ni 0.55690 0.11380 0.30909 1.00000
  Ni8 Ni 0.81648 0.23369 0.64289 1.00000
  Ni9 Ni 0.41721 0.23369 0.64289 1.00000
  Ni10 Ni 0.97384 0.31297 0.24663 1.00000
  Ni11 Ni 0.33914 0.31297 0.24663 1.00000
  Ni12 Ni 0.09547 0.19094 0.88393 1.00000
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